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Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds. / Tupikina, Elena Yu; Tokhadze, Konstantin G.; Karpov, Valerii V.; Denisov, Gleb S.; Tolstoy, Peter M.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 241, 118677, 05.11.2020.

Research output: Contribution to journal › Article › peer-review

Harvard

Tupikina, EY, Tokhadze, KG, Karpov, VV, Denisov, GS & Tolstoy, PM 2020, 'Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 241, 118677. https://doi.org/10.1016/j.saa.2020.118677

APA

Tupikina, E. Y., Tokhadze, K. G., Karpov, V. V., Denisov, G. S., & Tolstoy, P. M. (2020). Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 241, [118677]. https://doi.org/10.1016/j.saa.2020.118677

Vancouver

Tupikina EY, Tokhadze KG, Karpov VV, Denisov GS, Tolstoy PM. Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2020 Nov 5;241. 118677. https://doi.org/10.1016/j.saa.2020.118677

Author

Tupikina, Elena Yu ; Tokhadze, Konstantin G. ; Karpov, Valerii V. ; Denisov, Gleb S. ; Tolstoy, Peter M. / Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds. In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2020 ; Vol. 241.

BibTeX

@article{696b2c50222b42998094ee22b812c585,
title = "Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds",
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.",
keywords = "Force constants, Hydrogen bonds, IR spectroscopy, Quantum chemistry, Vibrational frequency, VIBRATION, AB-INITIO, STRENGTH, DIMERS, SHIFT, SPECTROSCOPY, MOLECULAR-COMPLEXES, SPECTRA, MATRIX-ISOLATION, HALOGEN BOND",
author = "Tupikina, {Elena Yu} and Tokhadze, {Konstantin G.} and Karpov, {Valerii V.} and Denisov, {Gleb S.} and Tolstoy, {Peter M.}",
year = "2020",
month = nov,
day = "5",
doi = "10.1016/j.saa.2020.118677",
language = "English",
volume = "241",
journal = "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY",
issn = "1386-1425",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds

AU - Tupikina, Elena Yu

AU - Tokhadze, Konstantin G.

AU - Karpov, Valerii V.

AU - Denisov, Gleb S.

AU - Tolstoy, Peter M.

PY - 2020/11/5

Y1 - 2020/11/5

N2 - 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.

AB - 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.

KW - Force constants

KW - Hydrogen bonds

KW - IR spectroscopy

KW - Quantum chemistry

KW - Vibrational frequency

KW - VIBRATION

KW - AB-INITIO

KW - STRENGTH

KW - DIMERS

KW - SHIFT

KW - SPECTROSCOPY

KW - MOLECULAR-COMPLEXES

KW - SPECTRA

KW - MATRIX-ISOLATION

KW - HALOGEN BOND

UR - http://www.scopus.com/inward/record.url?scp=85087513951&partnerID=8YFLogxK

U2 - 10.1016/j.saa.2020.118677

DO - 10.1016/j.saa.2020.118677

M3 - Article

AN - SCOPUS:85087513951

VL - 241

JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SN - 1386-1425

M1 - 118677

ER -

ID: 61522324