• dr Wioleta Śmiszek-Lindert
Position: specjalista inżynieryjno-techniczny
Unit: Biuro ds. Infrastruktury Badawczo-Dydaktycznej Wydziału Nauk Przyrodniczych
Adress: 41-200 Sosnowiec, ul. Będzińska 60
Floor: labolatorium
Room: 103
Phone: (32) 3689 321
E-mail: wioleta.smiszek-lindert@us.edu.pl
Publications list: Publications by CINiBA
Publications list: Publications by OPUS
Scopus Author ID: 16433071400
Publications from the Scopus database
2018
Wolnica, K.; Dulski, M.; Ozimina-Kamińska, E.; Tarnacka, M.; Wrzalik, R.; Śmiszek-Lindert, W. E.; Kamiński, K.; Paluch, M.
Unexpected Crossover in the kinetics of mutarotation in the supercooled region: The role of H-bonds Journal Article
In: Scientific Reports, vol. 8, no. 1, 2018, ISSN: 20452322, (3).
@article{2-s2.0-85044541110,
title = {Unexpected Crossover in the kinetics of mutarotation in the supercooled region: The role of H-bonds},
author = { K. Wolnica and M. Dulski and E. Ozimina-Kamińska and M. Tarnacka and R. Wrzalik and W.E. Śmiszek-Lindert and K. Kamiński and M. Paluch},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85044541110&doi=10.1038%2fs41598-018-23117-8&partnerID=40&md5=79d5d636615be340688883719e942300},
doi = {10.1038/s41598-018-23117-8},
issn = {20452322},
year = {2018},
date = {2018-01-01},
journal = {Scientific Reports},
volume = {8},
number = {1},
publisher = {Nature Publishing Group},
abstract = {Intra-And intermolecular studies on the molten L-sorbose have been carried out at variable temperature conditions to determine the crosover temperature (T c ). In addition, isothermal time-dependent FTIR and Raman measurements were performed to probe the pace of mutarotation and activation energy of this reaction in the studied saccharide, which varied from 53-62 kJ/mol up to 177-192 kJ/mol below and above T c, respectively. To explain the change in activation barrier for the mutarotation a complementary analysis using difference FTIR spectra collected around T c = 365 K in the hydroxyl region has been done. It was found that the alteration of kinetic parameters and molecular dynamics around T c are strictly related to the variation in the strength of H-bonds which above T c are significantly weaken, increasing the freedom of rotation of functional groups and movement of individual molecules. That phenomenon most likely affects the proton transfer, underlying molecular mechanism of mutarotation, which may lead to the significant increase in activation barrier. The new insight into a molecular aspect of the mutarotation around T c has created an opportunity to better understanding the relationship between physics of condensed matter and the potential role of H-bonds dynamics on the progress of the chemical reaction in highly viscous systems. © 2018 The Author(s).},
note = {3},
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pubstate = {published},
tppubtype = {article}
}
Intra-And intermolecular studies on the molten L-sorbose have been carried out at variable temperature conditions to determine the crosover temperature (T c ). In addition, isothermal time-dependent FTIR and Raman measurements were performed to probe the pace of mutarotation and activation energy of this reaction in the studied saccharide, which varied from 53-62 kJ/mol up to 177-192 kJ/mol below and above T c, respectively. To explain the change in activation barrier for the mutarotation a complementary analysis using difference FTIR spectra collected around T c = 365 K in the hydroxyl region has been done. It was found that the alteration of kinetic parameters and molecular dynamics around T c are strictly related to the variation in the strength of H-bonds which above T c are significantly weaken, increasing the freedom of rotation of functional groups and movement of individual molecules. That phenomenon most likely affects the proton transfer, underlying molecular mechanism of mutarotation, which may lead to the significant increase in activation barrier. The new insight into a molecular aspect of the mutarotation around T c has created an opportunity to better understanding the relationship between physics of condensed matter and the potential role of H-bonds dynamics on the progress of the chemical reaction in highly viscous systems. © 2018 The Author(s).
Śmiszek-Lindert, W. E.; Chełmecka, E.; Lindert, O.; Dudzińska, A.; Kaczmarczyk-Sedlak, I.
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 201, pp. 328-338, 2018, ISSN: 13861425, (1).
@article{2-s2.0-85047079159,
title = {Towards a better comprehension of interactions in the crystalline N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. IR, Raman, DFT studies and Hirshfeld surfaces analysis},
author = { W.E. Śmiszek-Lindert and E. Chełmecka and O. Lindert and A. Dudzińska and I. Kaczmarczyk-Sedlak},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85047079159&doi=10.1016%2fj.saa.2018.05.021&partnerID=40&md5=6ebce13cdb19ce818e416036108443c9},
doi = {10.1016/j.saa.2018.05.021},
issn = {13861425},
year = {2018},
date = {2018-01-01},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
volume = {201},
pages = {328-338},
publisher = {Elsevier B.V.},
abstract = {This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. The spectra were measured at 298 and 77 K by a transmission method, with the use of polarized light. The Raman spectroscopy, Hirshfeld surfaces analysis and DFT studies have been also reported. Theoretical calculations of the isolated molecule were performed by using density functional theory (DFT) method at B3LYP/6-311(d;p), B3LYP/6-311++G(d;p) and B3LYP/6-311++G(3df;2pd) basis set levels. The geometrical parameters of analyzed compounds are in good agreement with the XRD experiment. The vibrational frequencies were calculated and subsequently values have been compared with the experimental Infrared and Raman spectra. It has been shown that the observed and calculated frequencies are found to be in good agreement, as well as the analysis of the Hirshfeld surface has been well correlated to the spectroscopic studies. Additionally, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO–LUMO), molecular electrostatic potential and global reactivity descriptors viz. chemical potential, global hardness and electrophilicity have been calculated. In N-acetylbenzylamine the presence of the N-benzylamide fragment is essential for activity. © 2018 Elsevier B.V.},
note = {1},
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pubstate = {published},
tppubtype = {article}
}
This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. The spectra were measured at 298 and 77 K by a transmission method, with the use of polarized light. The Raman spectroscopy, Hirshfeld surfaces analysis and DFT studies have been also reported. Theoretical calculations of the isolated molecule were performed by using density functional theory (DFT) method at B3LYP/6-311(d;p), B3LYP/6-311++G(d;p) and B3LYP/6-311++G(3df;2pd) basis set levels. The geometrical parameters of analyzed compounds are in good agreement with the XRD experiment. The vibrational frequencies were calculated and subsequently values have been compared with the experimental Infrared and Raman spectra. It has been shown that the observed and calculated frequencies are found to be in good agreement, as well as the analysis of the Hirshfeld surface has been well correlated to the spectroscopic studies. Additionally, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO–LUMO), molecular electrostatic potential and global reactivity descriptors viz. chemical potential, global hardness and electrophilicity have been calculated. In N-acetylbenzylamine the presence of the N-benzylamide fragment is essential for activity. © 2018 Elsevier B.V.
Minecka, A.; Ozimina-Kamińska, E.; Heczko, D.; Tarnacka, M.; Grudzka-Flak, I.; Bartoszek, M.; Zieba, A.; Wrzalik, R.; Śmiszek-Lindert, W. E.; Dulski, M.; Kamiński, K.; Paluch, M.
Studying molecular dynamics of the slow, structural, and secondary relaxation processes in series of substituted ibuprofens Journal Article
In: Journal of Chemical Physics, vol. 148, no. 22, 2018, ISSN: 00219606, (11).
@article{2-s2.0-85048828707,
title = {Studying molecular dynamics of the slow, structural, and secondary relaxation processes in series of substituted ibuprofens},
author = { A. Minecka and E. Ozimina-Kamińska and D. Heczko and M. Tarnacka and I. Grudzka-Flak and M. Bartoszek and A. Zieba and R. Wrzalik and W.E. Śmiszek-Lindert and M. Dulski and K. Kamiński and M. Paluch},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85048828707&doi=10.1063%2f1.5026818&partnerID=40&md5=8059ee9c02e77c2f811725d9da8e1c47},
doi = {10.1063/1.5026818},
issn = {00219606},
year = {2018},
date = {2018-01-01},
journal = {Journal of Chemical Physics},
volume = {148},
number = {22},
publisher = {American Institute of Physics Inc.},
abstract = {In this paper, the molecular dynamics of a series of ester derivatives of ibuprofen (IBU), in which the hydrogen atom from the hydroxyl group was substituted by the methyl, isopropyl, hexyl, and benzyl moieties, has been investigated using Broadband dielectric (BD), Nuclear magnetic resonance (NMR), and Raman spectroscopies. We found that except for benzyl IBU (Ben-IBU), an additional process (slow mode; SM) appears in dielectric spectra in all examined compounds. It is worth noting that this relaxation process was observed for the first time in non-modified IBU (a Debye relaxation). According to suggestions by Affouard and Correia [J. Phys. Chem. B. 114; 11397 (2010)] as well as further studies by Adrjanowicz et al. [J. Chem. Phys. 139; 111103 (2013)] on Met-IBU, it was attributed to synperiplanar-antiperiplanar conformational changes within the molecule. Herein, we have shown that with an increasing molecular weight of the substituent, the relaxation times of the SM become longer and its activation energy significantly increases. Moreover, this new relaxation mode was found to be broader than a simple Debye relaxation in Iso-IBU and Hex-IBU. Additional complementary NMR studies indicated that either there is a significant slowdown of the rotation around the O=C - O - R moiety or this kind of movement is completely suppressed in the case of Ben-IBU. Therefore, the SM is not observed in the dielectric loss spectra of this compound. Finally, we carried out isothermal experiments on the samples which have a different thermal history. Interestingly, it turned out that the relaxation times of the structural processes are slightly shorter with respect to those obtained from temperature dependent measurements. This effect was the most prominent in the case of Hex-IBU, while for Ben-IBU, it was not observed at all. Additional time-dependent measurements revealed the ongoing equilibration manifested by the continuous shift of the structural process, until it finally reached its equilibrium position. Further Raman investigations showed that this effect may be related to the rotational/conformational equilibration of the long hexyl chains. Our results are the first ones demonstrating that the structural process is sensitive to the conformational equilibration occurring in the specific highly viscous systems. © 2018 Author(s).},
note = {11},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In this paper, the molecular dynamics of a series of ester derivatives of ibuprofen (IBU), in which the hydrogen atom from the hydroxyl group was substituted by the methyl, isopropyl, hexyl, and benzyl moieties, has been investigated using Broadband dielectric (BD), Nuclear magnetic resonance (NMR), and Raman spectroscopies. We found that except for benzyl IBU (Ben-IBU), an additional process (slow mode; SM) appears in dielectric spectra in all examined compounds. It is worth noting that this relaxation process was observed for the first time in non-modified IBU (a Debye relaxation). According to suggestions by Affouard and Correia [J. Phys. Chem. B. 114; 11397 (2010)] as well as further studies by Adrjanowicz et al. [J. Chem. Phys. 139; 111103 (2013)] on Met-IBU, it was attributed to synperiplanar-antiperiplanar conformational changes within the molecule. Herein, we have shown that with an increasing molecular weight of the substituent, the relaxation times of the SM become longer and its activation energy significantly increases. Moreover, this new relaxation mode was found to be broader than a simple Debye relaxation in Iso-IBU and Hex-IBU. Additional complementary NMR studies indicated that either there is a significant slowdown of the rotation around the O=C - O - R moiety or this kind of movement is completely suppressed in the case of Ben-IBU. Therefore, the SM is not observed in the dielectric loss spectra of this compound. Finally, we carried out isothermal experiments on the samples which have a different thermal history. Interestingly, it turned out that the relaxation times of the structural processes are slightly shorter with respect to those obtained from temperature dependent measurements. This effect was the most prominent in the case of Hex-IBU, while for Ben-IBU, it was not observed at all. Additional time-dependent measurements revealed the ongoing equilibration manifested by the continuous shift of the structural process, until it finally reached its equilibrium position. Further Raman investigations showed that this effect may be related to the rotational/conformational equilibration of the long hexyl chains. Our results are the first ones demonstrating that the structural process is sensitive to the conformational equilibration occurring in the specific highly viscous systems. © 2018 Author(s).
Beściak, G.; Śmiszek-Lindert, W. E.; Lewicka, Sy.
Bioconcrete - The building material of the future? [Biobeton – Materiał budowlany przyszłości?] Journal Article
In: Cement, Wapno, Beton, vol. 2018, no. 2, pp. 137-143, 2018, ISSN: 14258129, (1).
@article{2-s2.0-85051180059,
title = {Bioconcrete - The building material of the future? [Biobeton – Materiał budowlany przyszłości?]},
author = { G. Beściak and W.E. Śmiszek-Lindert and Sy. Lewicka},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85051180059&partnerID=40&md5=36325030f7edf0ee2aa85336b1f146c7},
issn = {14258129},
year = {2018},
date = {2018-01-01},
journal = {Cement, Wapno, Beton},
volume = {2018},
number = {2},
pages = {137-143},
publisher = {Foundation Cement, Lime, Concrete},
abstract = {[No abstract available]},
note = {1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
[No abstract available]
Ozimina-Kamińska, E.; Madejczyk, O.; Tarnacka, M.; Jurkiewicz, K.; Wolnica, K.; Śmiszek-Lindert, W. E.; Kamiński, K.; Paluch, M.
Anhydrosaccharides - A new class of the fragile plastic crystals Journal Article
In: Journal of Chemical Physics, vol. 148, no. 7, 2018, ISSN: 00219606, (7).
@article{2-s2.0-85042211507,
title = {Anhydrosaccharides - A new class of the fragile plastic crystals},
author = { E. Ozimina-Kamińska and O. Madejczyk and M. Tarnacka and K. Jurkiewicz and K. Wolnica and W.E. Śmiszek-Lindert and K. Kamiński and M. Paluch},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042211507&doi=10.1063%2f1.5011672&partnerID=40&md5=3ddc520b59b607d9edadc59fcc00a280},
doi = {10.1063/1.5011672},
issn = {00219606},
year = {2018},
date = {2018-01-01},
journal = {Journal of Chemical Physics},
volume = {148},
number = {7},
publisher = {American Institute of Physics Inc.},
abstract = {In this paper, 1,6-anhydro-β-D-glucopyranose (anhGLU), 1,6-anhydro-β-D-mannopyranose (anhMAN), and 1,6-anhydro-β-D-galactopyranose (anhGAL), three new materials that form the Orientationally Disordered Crystal (ODIC) phase, have been thoroughly investigated using various experimental techniques. All measurements clearly indicated that these compounds possess a series of very interesting physical properties that are considerably different than those reported for ordinary plastic crystals. X-Ray diffraction investigations have revealed enormously long-range static correlations between molecules, reaching even 120 Å. Moreover, dielectric studies showed that besides Freon 113, the investigated anhydrosaccharides are the most fragile systems that form the ODIC phase. Further analysis of Fourier transform infrared spectra indicated that such peculiar behavior of anhydrosaccharides might be closely related to multidirectional H-bonds of various strengths that most likely affect the number of available conformations, density states, and the potential barriers in the energy landscape of these compounds. This is consistent with the results from previous reports [L. C. Pardo; J. Chem. Phys. 124; 124911 (2006) and Th. Bauer et al.; J Chem. Phys. 133; 144509 (2010)] showing that the higher fragility of Freon 112 as well as a mixture of 60% succinonitrile and 40% glutaronitrile (60SN-40GN) can be closely related to the enhanced conformational ability and additional disorder introduced by various substituents, which further make energy landscape more complex. Finally, by studying the properties of 2,3,4-tri-O-acetyl-1,6-anhydro-β-D-glucopyranose (ac-anhGLU) it was found that besides the shape of the molecules, H-bonds or generally strong intermolecular interactions are extremely important parameters contributing to the ability to form the plastic phase. This is in line with current observations that in most cases the ODIC phase is created in highly interacting compounds. © 2018 Author(s).},
note = {7},
keywords = {},
pubstate = {published},
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}
In this paper, 1,6-anhydro-β-D-glucopyranose (anhGLU), 1,6-anhydro-β-D-mannopyranose (anhMAN), and 1,6-anhydro-β-D-galactopyranose (anhGAL), three new materials that form the Orientationally Disordered Crystal (ODIC) phase, have been thoroughly investigated using various experimental techniques. All measurements clearly indicated that these compounds possess a series of very interesting physical properties that are considerably different than those reported for ordinary plastic crystals. X-Ray diffraction investigations have revealed enormously long-range static correlations between molecules, reaching even 120 Å. Moreover, dielectric studies showed that besides Freon 113, the investigated anhydrosaccharides are the most fragile systems that form the ODIC phase. Further analysis of Fourier transform infrared spectra indicated that such peculiar behavior of anhydrosaccharides might be closely related to multidirectional H-bonds of various strengths that most likely affect the number of available conformations, density states, and the potential barriers in the energy landscape of these compounds. This is consistent with the results from previous reports [L. C. Pardo; J. Chem. Phys. 124; 124911 (2006) and Th. Bauer et al.; J Chem. Phys. 133; 144509 (2010)] showing that the higher fragility of Freon 112 as well as a mixture of 60% succinonitrile and 40% glutaronitrile (60SN-40GN) can be closely related to the enhanced conformational ability and additional disorder introduced by various substituents, which further make energy landscape more complex. Finally, by studying the properties of 2,3,4-tri-O-acetyl-1,6-anhydro-β-D-glucopyranose (ac-anhGLU) it was found that besides the shape of the molecules, H-bonds or generally strong intermolecular interactions are extremely important parameters contributing to the ability to form the plastic phase. This is in line with current observations that in most cases the ODIC phase is created in highly interacting compounds. © 2018 Author(s).
Śmiszek-Lindert, W. E.; Ozimina-Kamińska, E.; Minecka, A.; Heczko, D.; Madejczyk, O.; Tarnacka, M.; Jurkiewicz, K.; Dzienia, A.; Kamiński, K.; Paluch, M.
Studies on dynamics and isomerism in supercooled photochromic compound Aberchrome 670 with the use of different experimental techniques Journal Article
In: Physical Chemistry Chemical Physics, vol. 20, no. 26, pp. 18009-18019, 2018, ISSN: 14639076, (3).
@article{2-s2.0-85049590110,
title = {Studies on dynamics and isomerism in supercooled photochromic compound Aberchrome 670 with the use of different experimental techniques},
author = { W.E. Śmiszek-Lindert and E. Ozimina-Kamińska and A. Minecka and D. Heczko and O. Madejczyk and M. Tarnacka and K. Jurkiewicz and A. Dzienia and K. Kamiński and M. Paluch},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85049590110&doi=10.1039%2fc8cp02993h&partnerID=40&md5=d2bf2d2b02a5539c72eefbd7c93bc7bb},
doi = {10.1039/c8cp02993h},
issn = {14639076},
year = {2018},
date = {2018-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {20},
number = {26},
pages = {18009-18019},
publisher = {Royal Society of Chemistry},
abstract = {Differential Scanning Calorimetry (DSC), X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) and Broadband Dielectric (BD) spectroscopies were applied to investigate the thermal, structural, photochemical and dynamical properties of a fulgide-type photochromic compound, Aberchrome 670 (Ab670). In the original crystals, characterized by a pale yellow color, molecules take the E conformation. However, upon UV irradiation of either the crystalline or glassy compound, it isomerizes to the closed (C) form, characterized by the intense red tone. Although, we have found that such conversion is not complete (far below 100%). It was shown that due to UV irradiation as well as heating of the studied fulgide to high temperature (above the melting point), the Z isomer is formed. Further FTIR measurements performed on the UV irradiated and molten compound indicated that upon annealing of the sample in the vicinity of the glass transition temperature the Z isomer reverts back to the original E form. The final confirmation of this supposition has come from BDS studies, where the strong shift of the structural relaxation process during time-dependent isothermal measurements was noticed. One can add that a similar pattern of behavior has been observed previously by some of us in the case of tautomerism or mutarotation [Z. Wojnarowska et al.; J. Chem. Phys.; 2010; 133; 094507; W. Kossack et al.; J. Chem. Phys.; 2014; 140; 215101; P. Wlodarczyk et al.; J. Phys. Chem. B; 2009; 113; 4379-4383; P. Wlodarczyk et al.; J. Non-Cryst. Solids; 2010; 356; 738-742]. From the analysis of the time variation of the structural relaxation times, the activation barrier},
note = {3},
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pubstate = {published},
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}
Differential Scanning Calorimetry (DSC), X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) and Broadband Dielectric (BD) spectroscopies were applied to investigate the thermal, structural, photochemical and dynamical properties of a fulgide-type photochromic compound, Aberchrome 670 (Ab670). In the original crystals, characterized by a pale yellow color, molecules take the E conformation. However, upon UV irradiation of either the crystalline or glassy compound, it isomerizes to the closed (C) form, characterized by the intense red tone. Although, we have found that such conversion is not complete (far below 100%). It was shown that due to UV irradiation as well as heating of the studied fulgide to high temperature (above the melting point), the Z isomer is formed. Further FTIR measurements performed on the UV irradiated and molten compound indicated that upon annealing of the sample in the vicinity of the glass transition temperature the Z isomer reverts back to the original E form. The final confirmation of this supposition has come from BDS studies, where the strong shift of the structural relaxation process during time-dependent isothermal measurements was noticed. One can add that a similar pattern of behavior has been observed previously by some of us in the case of tautomerism or mutarotation [Z. Wojnarowska et al.; J. Chem. Phys.; 2010; 133; 094507; W. Kossack et al.; J. Chem. Phys.; 2014; 140; 215101; P. Wlodarczyk et al.; J. Phys. Chem. B; 2009; 113; 4379-4383; P. Wlodarczyk et al.; J. Non-Cryst. Solids; 2010; 356; 738-742]. From the analysis of the time variation of the structural relaxation times, the activation barrier
2017
Śmiszek-Lindert, W. E.; Chełmecka, E.; Góralczyk, S.; Kaczmarek, M.
In: Journal of Molecular Structure, vol. 1128, pp. 619-628, 2017, ISSN: 00222860, (6).
@article{2-s2.0-84988421427,
title = {Vibrational spectroscopic (FT-IR, FT-Raman) studies, Hirshfeld surfaces analysis, and quantum chemical calculations of m-acetotoluidide and m-thioacetotoluidide},
author = { W.E. Śmiszek-Lindert and E. Chełmecka and S. Góralczyk and M. Kaczmarek},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988421427&doi=10.1016%2fj.molstruc.2016.08.072&partnerID=40&md5=e71404552159554bd6bc6516498606c1},
doi = {10.1016/j.molstruc.2016.08.072},
issn = {00222860},
year = {2017},
date = {2017-01-01},
journal = {Journal of Molecular Structure},
volume = {1128},
pages = {619-628},
publisher = {Elsevier B.V.},
abstract = {Theoretical calculations of the m-acetotoluidide and m-thioacetotoluidide isolated molecules were performed by using density functional theory (DFT) method at B3LYP/6–311++G (d;p) and B3LYP/6–311++G (3df;2pd) basis set levels. The Hirshfeld surfaces analysis and FT-IR and FT-Raman spectroscopy studies have been reported. The geometrical parameters of the title amide and thioamide are in a good agreement with the XRD experiment. The vibrational frequencies were calculated and scaled, and subsequently values have been compared with the experimental Infrared and Raman spectra. The observed and calculated frequencies are found to be in good agreement. The analysis of the Hirshfeld surface has been well correlated to the spectroscopic studies. Additionally, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO) and the energy gap between EHOMO and ELUMO (ΔEHOMO–LUMO) have been calculated. © 2016},
note = {6},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Theoretical calculations of the m-acetotoluidide and m-thioacetotoluidide isolated molecules were performed by using density functional theory (DFT) method at B3LYP/6–311++G (d;p) and B3LYP/6–311++G (3df;2pd) basis set levels. The Hirshfeld surfaces analysis and FT-IR and FT-Raman spectroscopy studies have been reported. The geometrical parameters of the title amide and thioamide are in a good agreement with the XRD experiment. The vibrational frequencies were calculated and scaled, and subsequently values have been compared with the experimental Infrared and Raman spectra. The observed and calculated frequencies are found to be in good agreement. The analysis of the Hirshfeld surface has been well correlated to the spectroscopic studies. Additionally, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO) and the energy gap between EHOMO and ELUMO (ΔEHOMO–LUMO) have been calculated. © 2016
2016
Śmiszek-Lindert, W. E.; Chełmecka, E.; Dudzińska, A.
Hirshfeld surface analysis and spectroscopic and DFT studies of p-acetotoluidide and p-thioacetotoluidide Journal Article
In: Structural Chemistry, vol. 27, no. 4, pp. 1093-1106, 2016, ISSN: 10400400, (4).
@article{2-s2.0-84953432988,
title = {Hirshfeld surface analysis and spectroscopic and DFT studies of p-acetotoluidide and p-thioacetotoluidide},
author = { W.E. Śmiszek-Lindert and E. Chełmecka and A. Dudzińska},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84953432988&doi=10.1007%2fs11224-015-0731-4&partnerID=40&md5=42a9f98a6d275921060422fa40adbdd3},
doi = {10.1007/s11224-015-0731-4},
issn = {10400400},
year = {2016},
date = {2016-01-01},
journal = {Structural Chemistry},
volume = {27},
number = {4},
pages = {1093-1106},
publisher = {Springer New York LLC},
abstract = {The Hirshfeld surface analysis, theoretical calculation, and IR and Raman spectra of p-acetotoluidide and p-thioacetotoluidide were reported. Hirshfeld surfaces and fingerprint plot have been used for visualizing, exploring, and quantifying intermolecular interactions in the crystal lattice of the title compounds. The packing of the molecules in the crystal structure of p-acetotoluidide and p-thioacetotoluidide forms the chains of N–H···O and N–H···S hydrogen bonds, respectively. The close contacts are also dominated by H···H and H···C/C···H interactions. The analysis of Hirshfeld surface has been well correlated with the spectroscopic studies. Theoretical calculations of the title compounds’ isolated molecule have been carried out using DFT at the B3LYP level. © 2016, Springer Science+Business Media New York.},
note = {4},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The Hirshfeld surface analysis, theoretical calculation, and IR and Raman spectra of p-acetotoluidide and p-thioacetotoluidide were reported. Hirshfeld surfaces and fingerprint plot have been used for visualizing, exploring, and quantifying intermolecular interactions in the crystal lattice of the title compounds. The packing of the molecules in the crystal structure of p-acetotoluidide and p-thioacetotoluidide forms the chains of N–H···O and N–H···S hydrogen bonds, respectively. The close contacts are also dominated by H···H and H···C/C···H interactions. The analysis of Hirshfeld surface has been well correlated with the spectroscopic studies. Theoretical calculations of the title compounds’ isolated molecule have been carried out using DFT at the B3LYP level. © 2016, Springer Science+Business Media New York.
2015
Flakus, H. T.; Hachuła, B.; Turek, E.; Michta, A.; Śmiszek-Lindert, W. E.; Lodowski, P.
In: Chemical Physics Letters, vol. 634, pp. 113-117, 2015, ISSN: 00092614, (2).
@article{2-s2.0-84935032401,
title = {The source of the differences in the IR spectral properties of the hydrogen bond in two isomeric thioamide crystals: Thioacetanilide and N-methylthiobenzamide},
author = { H.T. Flakus and B. Hachuła and E. Turek and A. Michta and W.E. Śmiszek-Lindert and P. Lodowski},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84935032401&doi=10.1016%2fj.cplett.2015.06.008&partnerID=40&md5=4e279acf0955d96d454e493e4e6bbab7},
doi = {10.1016/j.cplett.2015.06.008},
issn = {00092614},
year = {2015},
date = {2015-01-01},
journal = {Chemical Physics Letters},
volume = {634},
pages = {113-117},
publisher = {Elsevier B.V.},
abstract = {This letter is devoted to the explanation of the differences between the IR spectral properties of hydrogen bond systems found in crystals of two isomeric thioamides, thioacetanilide (TACN) and N-methylthiobenzamide (NMTB). The magnitude of the temperature-dependent Davydov-splitting effects, the H/D isotopic 'self-organization' effects in the crystalline polarized IR spectra depend on the electronic properties of the two different associating molecular systems, which are affected by the methyl and phenyl substituent groups linked to the HNCS common structural fragments. © 2015 Elsevier B.V. All rights reserved.},
note = {2},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This letter is devoted to the explanation of the differences between the IR spectral properties of hydrogen bond systems found in crystals of two isomeric thioamides, thioacetanilide (TACN) and N-methylthiobenzamide (NMTB). The magnitude of the temperature-dependent Davydov-splitting effects, the H/D isotopic 'self-organization' effects in the crystalline polarized IR spectra depend on the electronic properties of the two different associating molecular systems, which are affected by the methyl and phenyl substituent groups linked to the HNCS common structural fragments. © 2015 Elsevier B.V. All rights reserved.
Śmiszek-Lindert, W. E.; Michta, A.; Tyl, A.; Małecki, J. G.; Chełmecka, E.; Maślanka, S.
X-Ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene Journal Article
In: Journal of the Serbian Chemical Society, vol. 80, no. 12, pp. 1489-1504, 2015, ISSN: 03525139, (6).
@article{2-s2.0-84957563806,
title = {X-Ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene},
author = { W.E. Śmiszek-Lindert and A. Michta and A. Tyl and J.G. Małecki and E. Chełmecka and S. Maślanka},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84957563806&doi=10.2298%2fJSC150304060S&partnerID=40&md5=181395d92506f07e76e4391124b01c7b},
doi = {10.2298/JSC150304060S},
issn = {03525139},
year = {2015},
date = {2015-01-01},
journal = {Journal of the Serbian Chemical Society},
volume = {80},
number = {12},
pages = {1489-1504},
publisher = {Serbian Chemical Society},
abstract = {The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053(9) Å},
note = {6},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053(9) Å
Śmiszek-Lindert, W. E.; Bajorek, A.; Kubacki, J.
Analysis of the composite materials having a structure of the mineral fibers based on the non-invasive spectroscopic methods Journal Article
In: Chemik, vol. 69, no. 7, pp. 411-418, 2015, ISSN: 00092886, (1).
@article{2-s2.0-84939779052,
title = {Analysis of the composite materials having a structure of the mineral fibers based on the non-invasive spectroscopic methods},
author = { W.E. Śmiszek-Lindert and A. Bajorek and J. Kubacki},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84939779052&partnerID=40&md5=efd9d6e962236ad22e153c63d4879f78},
issn = {00092886},
year = {2015},
date = {2015-01-01},
journal = {Chemik},
volume = {69},
number = {7},
pages = {411-418},
publisher = {Chem Press},
abstract = {[No abstract available]},
note = {1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
[No abstract available]
2012
Flakus, H. T.; Śmiszek-Lindert, W. E.; Hachuła, B.; Michta, A.
H/D isotopic recognition mechanism in hydrogen-bonded crystals of 3-methylacetanilide and 4-methylacetanilide Journal Article
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 97, pp. 263-273, 2012, ISSN: 13861425, (7).
@article{2-s2.0-84865286162,
title = {H/D isotopic recognition mechanism in hydrogen-bonded crystals of 3-methylacetanilide and 4-methylacetanilide},
author = { H.T. Flakus and W.E. Śmiszek-Lindert and B. Hachuła and A. Michta},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-84865286162&doi=10.1016%2fj.saa.2012.06.010&partnerID=40&md5=7b5fedba1c70daf558bc95cfbe915067},
doi = {10.1016/j.saa.2012.06.010},
issn = {13861425},
year = {2012},
date = {2012-01-01},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
volume = {97},
pages = {263-273},
abstract = {Polarized IR spectra of 3- and 4-methylacetanilide as well as their deuterium derivative crystals were measured at 293 K and at 77 K by a transmission method. The obtained results were interpreted within the limits of the "strong-coupling" theory. This approach facilitated the understanding of the H/D isotopic, temperature and dichroic effects observed in the hydrogen bond IR spectra. The existence of H/D isotopic "self- organization" phenomenon, depending on the non-random distribution of protons and deuterons in the crystal lattices of isotopically diluted samples of a compound was ascertained. This effect resulted from the dynamical co-operative interactions involving the closely spaced hydrogen bonds, each belonging to a different chain of associated 3- and 4-methylacetanilide molecules. In the case of 4-methylacetanilide crystals weaker but non-negligible exciton coupling also involved adjacent hydrogen bonds in each molecular chain and the H/D isotopic "self-organization" mechanism concerned at least four hydrogen bonds from each unit cell. The source of these phenomena was ascribed to the molecular electronic properties determined by aromatic rings linked to nitrogen atoms of the amide fragments. © 2012 Elsevier B.V. All rights reserved.},
note = {7},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Polarized IR spectra of 3- and 4-methylacetanilide as well as their deuterium derivative crystals were measured at 293 K and at 77 K by a transmission method. The obtained results were interpreted within the limits of the "strong-coupling" theory. This approach facilitated the understanding of the H/D isotopic, temperature and dichroic effects observed in the hydrogen bond IR spectra. The existence of H/D isotopic "self- organization" phenomenon, depending on the non-random distribution of protons and deuterons in the crystal lattices of isotopically diluted samples of a compound was ascertained. This effect resulted from the dynamical co-operative interactions involving the closely spaced hydrogen bonds, each belonging to a different chain of associated 3- and 4-methylacetanilide molecules. In the case of 4-methylacetanilide crystals weaker but non-negligible exciton coupling also involved adjacent hydrogen bonds in each molecular chain and the H/D isotopic "self-organization" mechanism concerned at least four hydrogen bonds from each unit cell. The source of these phenomena was ascribed to the molecular electronic properties determined by aromatic rings linked to nitrogen atoms of the amide fragments. © 2012 Elsevier B.V. All rights reserved.
2011
Flakus, H. T.; Śmiszek-Lindert, W. E.; Hachuła, B.
In: Journal of Physical Chemistry A, vol. 115, no. 26, pp. 7511-7520, 2011, ISSN: 10895639, (5).
@article{2-s2.0-79959792753,
title = {H/D isotopic recognition in hydrogen-bonded systems: Strong dynamical coupling effects in the polarized IR spectra of 3-methylthioacetanilide and 4-methylthioacetanilide crystals},
author = { H.T. Flakus and W.E. Śmiszek-Lindert and B. Hachuła},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-79959792753&doi=10.1021%2fjp2016903&partnerID=40&md5=57a87aa45552a51158693dd4531ab690},
doi = {10.1021/jp2016903},
issn = {10895639},
year = {2011},
date = {2011-01-01},
journal = {Journal of Physical Chemistry A},
volume = {115},
number = {26},
pages = {7511-7520},
abstract = {This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of 3- and 4-methylthioacetanilide. The spectra were measured at 293 and 77 K by a transmission method, with the use of polarized light. The main spectral properties of the crystals can be interpreted satisfactorily in terms of the "strong-coupling" theory, on the basis of the hydrogen bond centrosymmetric dimer model. The spectra revealed that the strongest vibrational exciton coupling involved the closely spaced hydrogen bonds, each belonging to a different chain of associated 3- and 4-methylthioacetanilide molecules. A weaker exciton coupling involved the adjacent hydrogen bonds in each individual chain. It was proven that a nonrandom distribution of the protons and deuterons took place in the lattices of isotopically diluted crystalline samples of 3- and 4-methylthioacetanilide. In each case, the H/D isotopic "self-organization" mechanism involved all four hydrogen bonds from each unit cell. © 2011 American Chemical Society.},
note = {5},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of 3- and 4-methylthioacetanilide. The spectra were measured at 293 and 77 K by a transmission method, with the use of polarized light. The main spectral properties of the crystals can be interpreted satisfactorily in terms of the "strong-coupling" theory, on the basis of the hydrogen bond centrosymmetric dimer model. The spectra revealed that the strongest vibrational exciton coupling involved the closely spaced hydrogen bonds, each belonging to a different chain of associated 3- and 4-methylthioacetanilide molecules. A weaker exciton coupling involved the adjacent hydrogen bonds in each individual chain. It was proven that a nonrandom distribution of the protons and deuterons took place in the lattices of isotopically diluted crystalline samples of 3- and 4-methylthioacetanilide. In each case, the H/D isotopic "self-organization" mechanism involved all four hydrogen bonds from each unit cell. © 2011 American Chemical Society.
2010
Lindert, O.; Skrzypulec-Plinta, V.; Plinta, R.; Chełmicki, Z.; Śmiszek-Lindert, W. E.
In: Przeglad Menopauzalny, vol. 14, no. 2, pp. 78-83, 2010, ISSN: 16438876, (2).
@article{2-s2.0-77952936561,
title = {Use of hormone therapy in gynaecological oncology and therapy of breast cancer [Zastosowanie hormonoterapii w ginekologii onkologicznej i terapii raka piersi]},
author = { O. Lindert and V. Skrzypulec-Plinta and R. Plinta and Z. Chełmicki and W.E. Śmiszek-Lindert},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-77952936561&partnerID=40&md5=56af25af420070aa2f11d5eab84b00bd},
issn = {16438876},
year = {2010},
date = {2010-01-01},
journal = {Przeglad Menopauzalny},
volume = {14},
number = {2},
pages = {78-83},
abstract = {This article presents a review of new literature regarding hormonal therapy of female reproductive system tumours. Hormonal treatment in gynaecological oncology has to retard the course of neoplastic disease and decrease the intensity of its symptoms in patients with hormonally dependent breast cancer, endometrial cancer or ovarian cancer. Drugs belonging to different pharmacological groups are used in hormonal therapy in oncological gynaecology. Hormone therapy is established as an important method of therapy or support for oncological treatment. The physician dealing with therapy of neoplastic diseases has to remember about the advantages and risks of such treatment, and every case should be considered individually.},
note = {2},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This article presents a review of new literature regarding hormonal therapy of female reproductive system tumours. Hormonal treatment in gynaecological oncology has to retard the course of neoplastic disease and decrease the intensity of its symptoms in patients with hormonally dependent breast cancer, endometrial cancer or ovarian cancer. Drugs belonging to different pharmacological groups are used in hormonal therapy in oncological gynaecology. Hormone therapy is established as an important method of therapy or support for oncological treatment. The physician dealing with therapy of neoplastic diseases has to remember about the advantages and risks of such treatment, and every case should be considered individually.
2008
Śmiszek-Lindert, W. E.; Lindert, O.; Nowak, Ma.; Kusz, J.
3′-methyl-acetanilide and N-benzyl-thio-acetamide at low temperature Journal Article
In: Acta Crystallographica Section C: Crystal Structure Communications, vol. 64, no. 11, pp. o599-o603, 2008, ISSN: 01082701, (5).
@article{2-s2.0-55749089575,
title = {3′-methyl-acetanilide and N-benzyl-thio-acetamide at low temperature},
author = { W.E. Śmiszek-Lindert and O. Lindert and Ma. Nowak and J. Kusz},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-55749089575&doi=10.1107%2fS0108270108033374&partnerID=40&md5=6b93b8b791816a21cf7d7161ecd6c1fc},
doi = {10.1107/S0108270108033374},
issn = {01082701},
year = {2008},
date = {2008-01-01},
journal = {Acta Crystallographica Section C: Crystal Structure Communications},
volume = {64},
number = {11},
pages = {o599-o603},
abstract = {Mol-ecules of the title compounds, 3′-methyl-acetanilide [or N-(m-tolyl)-acetamide], C9H11NO, (I), and N-benzyl-thio-acet-amide, C9H11NS, (II), are connected by a framework of inter-molecular N - H⋯O and N - H⋯S hydrogen bonds, respectively, forming chains with the graph-set description C(4), which run along the b axis. Analyses of the crystal structures of (I) and (II) are helpful in the elucidation of a generation mechanism of the IR spectra of hydrogen-bonded mol-ecular crystals. The correlation between the IR spectra of studied compounds and structural data is also discussed. © 2008 International Union of Crystallography.},
note = {5},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Mol-ecules of the title compounds, 3′-methyl-acetanilide [or N-(m-tolyl)-acetamide], C9H11NO, (I), and N-benzyl-thio-acet-amide, C9H11NS, (II), are connected by a framework of inter-molecular N - H⋯O and N - H⋯S hydrogen bonds, respectively, forming chains with the graph-set description C(4), which run along the b axis. Analyses of the crystal structures of (I) and (II) are helpful in the elucidation of a generation mechanism of the IR spectra of hydrogen-bonded mol-ecular crystals. The correlation between the IR spectra of studied compounds and structural data is also discussed. © 2008 International Union of Crystallography.
2007
Śmiszek-Lindert, W. E.; Nowak, Ma.; Kusz, J.
N-Benzyl-thio-formamide Journal Article
In: Acta Crystallographica Section E: Structure Reports Online, vol. 63, no. 12, 2007, ISSN: 16005368, (1).
@article{2-s2.0-36849019636,
title = {N-Benzyl-thio-formamide},
author = { W.E. Śmiszek-Lindert and Ma. Nowak and J. Kusz},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-36849019636&doi=10.1107%2fS1600536807053767&partnerID=40&md5=1e36c16ba283374e4073091abc4d99cd},
doi = {10.1107/S1600536807053767},
issn = {16005368},
year = {2007},
date = {2007-01-01},
journal = {Acta Crystallographica Section E: Structure Reports Online},
volume = {63},
number = {12},
abstract = {The crystal structure of the title compound, C8H9NS, is stabilized by inter-molecular N - H⋯S hydrogen bonds, which link the mol-ecules into zigzag chains along the c axis. © International Union of Crystallography 2007.},
note = {1},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The crystal structure of the title compound, C8H9NS, is stabilized by inter-molecular N - H⋯S hydrogen bonds, which link the mol-ecules into zigzag chains along the c axis. © International Union of Crystallography 2007.
Śmiszek-Lindert, W. E.; Nowak, Ma.; Kusz, J.
N-Methyl-thio-benzamide Journal Article
In: Acta Crystallographica Section E: Structure Reports Online, vol. 63, no. 10, 2007, ISSN: 16005368, (3).
@article{2-s2.0-35148848759,
title = {N-Methyl-thio-benzamide},
author = { W.E. Śmiszek-Lindert and Ma. Nowak and J. Kusz},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-35148848759&doi=10.1107%2fS1600536807043723&partnerID=40&md5=4fc18f520da5cf0e1ef3623cfb5142ec},
doi = {10.1107/S1600536807043723},
issn = {16005368},
year = {2007},
date = {2007-01-01},
journal = {Acta Crystallographica Section E: Structure Reports Online},
volume = {63},
number = {10},
abstract = {The title compound, C8H9NS, was obtained by the reaction of N-methyl-benzamide with phospho-rus penta-sulfide in toluene. In the crystal structure, mol-ecules related by translation along the c axis are linked into linear chains by weak inter-molecular N - H⋯S hydrogen bonds [N⋯S = 3.338 (2) Å]. © International Union of Crystallography 2007.},
note = {3},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The title compound, C8H9NS, was obtained by the reaction of N-methyl-benzamide with phospho-rus penta-sulfide in toluene. In the crystal structure, mol-ecules related by translation along the c axis are linked into linear chains by weak inter-molecular N - H⋯S hydrogen bonds [N⋯S = 3.338 (2) Å]. © International Union of Crystallography 2007.
Śmiszek-Lindert, W. E.; Nowak, Ma.; Kusz, J.
N-(m-Tol-yl)thio-acetamide Journal Article
In: Acta Crystallographica Section E: Structure Reports Online, vol. 63, no. 10, 2007, ISSN: 16005368, (3).
@article{2-s2.0-35148815743,
title = {N-(m-Tol-yl)thio-acetamide},
author = { W.E. Śmiszek-Lindert and Ma. Nowak and J. Kusz},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-35148815743&doi=10.1107%2fS1600536807046582&partnerID=40&md5=952aef662c095a3143b37c22e1cec802},
doi = {10.1107/S1600536807046582},
issn = {16005368},
year = {2007},
date = {2007-01-01},
journal = {Acta Crystallographica Section E: Structure Reports Online},
volume = {63},
number = {10},
abstract = {The crystal structure of the title compound, C9H11NS, is stabilized by weak inter-molecular N - H⋯S hydrogen bonds. © International Union of Crystallography 2007.},
note = {3},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The crystal structure of the title compound, C9H11NS, is stabilized by weak inter-molecular N - H⋯S hydrogen bonds. © International Union of Crystallography 2007.
Śmiszek-Lindert, W. E.; Nowak, Ma.; Kusz, J.
N-(p-Tol-yl)thio-acetamide Journal Article
In: Acta Crystallographica Section E: Structure Reports Online, vol. 63, no. 9, 2007, ISSN: 16005368, (5).
@article{2-s2.0-34548387082,
title = {N-(p-Tol-yl)thio-acetamide},
author = { W.E. Śmiszek-Lindert and Ma. Nowak and J. Kusz},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-34548387082&doi=10.1107%2fS1600536807041633&partnerID=40&md5=6a57ab9c463181e5713a450d7e9a939f},
doi = {10.1107/S1600536807041633},
issn = {16005368},
year = {2007},
date = {2007-01-01},
journal = {Acta Crystallographica Section E: Structure Reports Online},
volume = {63},
number = {9},
abstract = {The reaction of N-(p-tol-yl)acetamide with phospho-rus penta-sulfide in toluene gives the title compound, C9H11NS. The amide group forms N - H⋯S hydrogen bonds with adjacent mol-ecules, linking them into chains. © International Union of Crystallography 2007.},
note = {5},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The reaction of N-(p-tol-yl)acetamide with phospho-rus penta-sulfide in toluene gives the title compound, C9H11NS. The amide group forms N - H⋯S hydrogen bonds with adjacent mol-ecules, linking them into chains. © International Union of Crystallography 2007.
Śmiszek-Lindert, W. E.; Kusz, J.
N-Benzyl-acetamide Journal Article
In: Acta Crystallographica Section E: Structure Reports Online, vol. 63, no. 9, 2007, ISSN: 16005368, (5).
@article{2-s2.0-34548380774,
title = {N-Benzyl-acetamide},
author = { W.E. Śmiszek-Lindert and J. Kusz},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-34548380774&doi=10.1107%2fS1600536807037828&partnerID=40&md5=864d6623d50b6400e9c474fd6a2e5d4b},
doi = {10.1107/S1600536807037828},
issn = {16005368},
year = {2007},
date = {2007-01-01},
journal = {Acta Crystallographica Section E: Structure Reports Online},
volume = {63},
number = {9},
publisher = {Blackwell Publishing Ltd},
abstract = {Mol-ecules of N-benzyl-acetamide, C9H11NO, are inter-connected by a framework of weak inter-molecular N - H⋯O hydrogen bonds. The mol-ecules form infinite hydrogen-bonded chains, parallel to the a direction. © International Union of Crystallography 2007.},
note = {5},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Mol-ecules of N-benzyl-acetamide, C9H11NO, are inter-connected by a framework of weak inter-molecular N - H⋯O hydrogen bonds. The mol-ecules form infinite hydrogen-bonded chains, parallel to the a direction. © International Union of Crystallography 2007.
Flakus, H. T.; Śmiszek-Lindert, W. E.; Stadnicka, K.
Strong vibronic coupling effects in polarized IR spectra of the hydrogen bond in N-methylthioacetamide crystals Journal Article
In: Chemical Physics, vol. 335, no. 2-3, pp. 221-232, 2007, ISSN: 03010104, (29).
@article{2-s2.0-34249939454,
title = {Strong vibronic coupling effects in polarized IR spectra of the hydrogen bond in N-methylthioacetamide crystals},
author = { H.T. Flakus and W.E. Śmiszek-Lindert and K. Stadnicka},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-34249939454&doi=10.1016%2fj.chemphys.2007.04.015&partnerID=40&md5=8e50c0614785e905e12096f308239a3f},
doi = {10.1016/j.chemphys.2007.04.015},
issn = {03010104},
year = {2007},
date = {2007-01-01},
journal = {Chemical Physics},
volume = {335},
number = {2-3},
pages = {221-232},
abstract = {This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of N-methylthioacetamide. The spectral studies were preceded by the determination of the crystal X-ray structure. The spectra were measured at 283 K and at 77 K by a transmission method, using polarized light. Theoretical analysis of the results concerned the linear dichroic effects, the H/D isotopic and temperature effects, observed in the solid-state IR spectra of the hydrogen and of the deuterium bond at the frequency ranges of the νN-H and the νN-D bands, respectively. The main spectral properties of the crystals can be interpreted satisfactorily in terms of the simple quantitative theory of the IR spectra of the hydrogen bond, i.e., the "strong-coupling" theory on the basis of the hydrogen bond centrosymmetric dimer model. The spectra revealed that the strongest vibrational exciton coupling involved the closely spaced hydrogen bonds, each belonging to a different chain of associated N-methylthioacetamide molecules. The crystal spectral properties, along with an abnormal H/D isotopic effect in the spectra, were found to be strongly influenced by vibronic coupling mechanisms in these dimers. These mechanisms were considered as responsible for the activation in IR of the totally symmetric proton stretching vibrations in the dimers. On analyzing the spectra of isotopically diluted crystalline samples of N-methylthioacetamide, it was proved that a non-random distribution of the protons and deuterons took place in the hydrogen bond lattices. In an individual hydrogen-bonded chain in the crystals distribution of the hydrogen isotope atoms H and D was fully random. The H/D isotopic "self-organization" mechanism, of a vibronic nature, involved a pair of hydrogen bonds from a unit cell, where each hydrogen bond belonged to a different chain of the associated molecules. © 2007 Elsevier B.V. All rights reserved.},
note = {29},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of N-methylthioacetamide. The spectral studies were preceded by the determination of the crystal X-ray structure. The spectra were measured at 283 K and at 77 K by a transmission method, using polarized light. Theoretical analysis of the results concerned the linear dichroic effects, the H/D isotopic and temperature effects, observed in the solid-state IR spectra of the hydrogen and of the deuterium bond at the frequency ranges of the νN-H and the νN-D bands, respectively. The main spectral properties of the crystals can be interpreted satisfactorily in terms of the simple quantitative theory of the IR spectra of the hydrogen bond, i.e., the "strong-coupling" theory on the basis of the hydrogen bond centrosymmetric dimer model. The spectra revealed that the strongest vibrational exciton coupling involved the closely spaced hydrogen bonds, each belonging to a different chain of associated N-methylthioacetamide molecules. The crystal spectral properties, along with an abnormal H/D isotopic effect in the spectra, were found to be strongly influenced by vibronic coupling mechanisms in these dimers. These mechanisms were considered as responsible for the activation in IR of the totally symmetric proton stretching vibrations in the dimers. On analyzing the spectra of isotopically diluted crystalline samples of N-methylthioacetamide, it was proved that a non-random distribution of the protons and deuterons took place in the hydrogen bond lattices. In an individual hydrogen-bonded chain in the crystals distribution of the hydrogen isotope atoms H and D was fully random. The H/D isotopic "self-organization" mechanism, of a vibronic nature, involved a pair of hydrogen bonds from a unit cell, where each hydrogen bond belonged to a different chain of the associated molecules. © 2007 Elsevier B.V. All rights reserved.