Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, volume 275, pages 121172
Estimations of OH·N hydrogen bond length from positions and intensities of IR bands.
Publication type: Journal Article
Publication date: 2022-07-01
Quartile SCImago
Q2
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 13861425
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Abstract
In this computational work applicability of IR spectral parameters for evaluations of OH···N hydrogen bond length is discussed. For a set of 124 complexes with OH···N hydrogen bond formed by combinations of methanol/acetic acid and pyridine (and their fluorine substituted versions) geometries, energies and IR parameters were calculated at MP2/def2-TZVP level of theory. For a number of IR parameters (the shift of proton donor group stretching vibration Δνs, increase of its intensity I, the low-frequency hydrogen bond stretching vibration νσ, bending in-plane δ and out-of-plane γ vibrations) equations linking them with interatomic distances are proposed, the robustness and accuracy of such equations are discussed. The enthalpy of OH···N hydrogen bond formation ΔH was also linked with electron density parameters in (3; -1) critical point.
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Tupikina E. Yu. et al. Estimations of OH·N hydrogen bond length from positions and intensities of IR bands. // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022. Vol. 275. p. 121172.
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Tupikina E. Yu., Titova A. A., Kaplanskiy M. V., Chakalov E. R., Kostin M. A., Tolstoy P. M. Estimations of OH·N hydrogen bond length from positions and intensities of IR bands. // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022. Vol. 275. p. 121172.
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TY - JOUR
DO - 10.1016/j.saa.2022.121172
UR - https://doi.org/10.1016%2Fj.saa.2022.121172
TI - Estimations of OH·N hydrogen bond length from positions and intensities of IR bands.
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Tupikina, E Yu
AU - Titova, A A
AU - Kaplanskiy, Mark V.
AU - Chakalov, E R
AU - Kostin, M. A.
AU - Tolstoy, Peter M.
PY - 2022
DA - 2022/07/01 00:00:00
PB - Elsevier
SP - 121172
VL - 275
SN - 1386-1425
ER -
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@article{2022_Tupikina,
author = {E Yu Tupikina and A A Titova and Mark V. Kaplanskiy and E R Chakalov and M. A. Kostin and Peter M. Tolstoy},
title = {Estimations of OH·N hydrogen bond length from positions and intensities of IR bands.},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2022},
volume = {275},
publisher = {Elsevier},
month = {jul},
url = {https://doi.org/10.1016%2Fj.saa.2022.121172},
pages = {121172},
doi = {10.1016/j.saa.2022.121172}
}