Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds
Publication type: Journal Article
Publication date: 2020-11-01
scimago Q2
wos Q1
SJR: 0.664
CiteScore: 8.5
Impact factor: 4.6
ISSN: 13861425, 18733557
PubMed ID:
32652286
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Abstract
In this work applicability of proton donor group stretching vibration force constants ks and intermolecular stretching force constants kσ for evaluations of hydrogen bond strength and geometry are discussed. For a set of 30 complexes with F···HF hydrogen bonds in a wide range 0.5-48 kcal/mol by means of quantum chemical calculations equilibrium geometries, complexation energies, vibrational frequencies and corresponding force constants were calculated (MP2/aug-cc-pVTZ). It is shown, that properties of a hydrogen bond are more strictly correlated with the values of force constants than with vibrational frequencies. Easy-to-use equations for estimations of hydrogen bond energy ∆E and geometry (rFH, rFF) based on ks and kσ values are proposed.
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11
Total citations:
11
Citations from 2024:
4
(36%)
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Tupikina E. Yu. et al. Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2020. Vol. 241. p. 118677.
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Tupikina E. Yu., Tokhadze K., Karpov V. V., Denisov G. S., Tolstoy P. M. Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2020. Vol. 241. p. 118677.
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TY - JOUR
DO - 10.1016/j.saa.2020.118677
UR - https://doi.org/10.1016/j.saa.2020.118677
TI - Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Tupikina, E Yu
AU - Tokhadze, K.G.
AU - Karpov, Valerii V
AU - Denisov, Gleb S.
AU - Tolstoy, Peter M.
PY - 2020
DA - 2020/11/01
PB - Elsevier
SP - 118677
VL - 241
PMID - 32652286
SN - 1386-1425
SN - 1873-3557
ER -
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@article{2020_Tupikina,
author = {E Yu Tupikina and K.G. Tokhadze and Valerii V Karpov and Gleb S. Denisov and Peter M. Tolstoy},
title = {Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2020},
volume = {241},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016/j.saa.2020.118677},
pages = {118677},
doi = {10.1016/j.saa.2020.118677}
}