Open Access
Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline
Ł. Hetmańczyk
1
,
Eugene A Goremychkin
2
,
Janusz Waliszewski
3
,
Mikhail V. Vener
4, 5
,
P Lipkowski
6
,
Peter M. Tolstoy
7
,
Alexander Filarowski
2, 8
Тип публикации: Journal Article
Дата публикации: 2021-08-20
PubMed ID:
34443632
Organic Chemistry
Drug Discovery
Physical and Theoretical Chemistry
Pharmaceutical Science
Molecular Medicine
Analytical Chemistry
Chemistry (miscellaneous)
Краткое описание
The ortho-hydroxy aryl Schiff base 2-[(E)-(phenylimino)methyl]phenol and its deutero-derivative have been studied by the inelastic incoherent neutron scattering (IINS), infrared (IR) and Raman experimental methods, as well as by Density Functional Theory (DFT) and Density-Functional Perturbation Theory (DFPT) simulations. The assignments of vibrational modes within the 3500–50 cm−1 spectral region made it possible to state that the strong hydrogen bond in the studied compound can be classified as the so-called quasi-aromatic bond. The isotopic substitution supplemented by the results of DFT calculations allowed us to identify vibrational bands associated with all five major hydrogen bond vibrations. Quasi-isostructural polymorphism of 2-[(E)-(phenylimino)methyl]phenol (SA) and 2-[(E)-(phenyl-D5-imino)methyl]phenol (SA-C6D5) has been studied by powder X-ray diffraction in the 20–320 K temperature range.
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Hetmańczyk Ł. et al. Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline // Molecules. 2021. Vol. 26. No. 16. p. 5043.
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Hetmańczyk Ł., Goremychkin E. A., Waliszewski J., Vener M. V., Lipkowski P., Tolstoy P. M., Filarowski A. Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline // Molecules. 2021. Vol. 26. No. 16. p. 5043.
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TY - JOUR
DO - 10.3390/molecules26165043
UR - https://doi.org/10.3390/molecules26165043
TI - Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline
T2 - Molecules
AU - Hetmańczyk, Ł.
AU - Goremychkin, Eugene A
AU - Waliszewski, Janusz
AU - Vener, Mikhail V.
AU - Lipkowski, P
AU - Tolstoy, Peter M.
AU - Filarowski, Alexander
PY - 2021
DA - 2021/08/20
PB - MDPI
SP - 5043
IS - 16
VL - 26
PMID - 34443632
SN - 1420-3049
ER -
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@article{2021_Hetmańczyk,
author = {Ł. Hetmańczyk and Eugene A Goremychkin and Janusz Waliszewski and Mikhail V. Vener and P Lipkowski and Peter M. Tolstoy and Alexander Filarowski},
title = {Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline},
journal = {Molecules},
year = {2021},
volume = {26},
publisher = {MDPI},
month = {aug},
url = {https://doi.org/10.3390/molecules26165043},
number = {16},
pages = {5043},
doi = {10.3390/molecules26165043}
}
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Hetmańczyk, Ł., et al. “Spectroscopic identification of hydrogen bond vibrations and quasi-isostructural polymorphism in n-salicylideneaniline.” Molecules, vol. 26, no. 16, Aug. 2021, p. 5043. https://doi.org/10.3390/molecules26165043.
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