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Estimations of OH·N hydrogen bond length from positions and intensities of IR bands. / Tupikina, E. Yu; Titova, A. A.; Kaplanskiy, M. V.; Chakalov, E. R.; Kostin, M. A.; Tolstoy, P. M.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 275, 121172, 05.07.2022.

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

Harvard

Tupikina, EY, Titova, AA, Kaplanskiy, MV, Chakalov, ER, Kostin, MA & Tolstoy, PM 2022, 'Estimations of OH·N hydrogen bond length from positions and intensities of IR bands', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 275, 121172. https://doi.org/10.1016/j.saa.2022.121172

APA

Tupikina, E. Y., Titova, A. A., Kaplanskiy, M. V., Chakalov, E. R., Kostin, M. A., & Tolstoy, P. M. (2022). Estimations of OH·N hydrogen bond length from positions and intensities of IR bands. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 275, [121172]. https://doi.org/10.1016/j.saa.2022.121172

Vancouver

Tupikina EY, Titova AA, Kaplanskiy MV, Chakalov ER, Kostin MA, Tolstoy PM. Estimations of OH·N hydrogen bond length from positions and intensities of IR bands. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022 Jul 5;275. 121172. https://doi.org/10.1016/j.saa.2022.121172

Author

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. In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2022 ; Vol. 275.

BibTeX

@article{70927b4844aa4ca697932445377526e1,
title = "Estimations of OH·N hydrogen bond length from positions and intensities of IR bands",
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.",
author = "Tupikina, {E. Yu} and Titova, {A. A.} and Kaplanskiy, {M. V.} and Chakalov, {E. R.} and Kostin, {M. A.} and Tolstoy, {P. M.}",
note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",
year = "2022",
month = jul,
day = "5",
doi = "10.1016/j.saa.2022.121172",
language = "English",
volume = "275",
journal = "SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY",
issn = "1386-1425",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Estimations of OH·N hydrogen bond length from positions and intensities of IR bands

AU - Tupikina, E. Yu

AU - Titova, A. A.

AU - Kaplanskiy, M. V.

AU - Chakalov, E. R.

AU - Kostin, M. A.

AU - Tolstoy, P. M.

N1 - Publisher Copyright: © 2022 Elsevier B.V.

PY - 2022/7/5

Y1 - 2022/7/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85127183802&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/b76ac843-0f9b-305b-9742-115b3354bb3e/

U2 - 10.1016/j.saa.2022.121172

DO - 10.1016/j.saa.2022.121172

M3 - Article

AN - SCOPUS:85127183802

VL - 275

JO - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

JF - SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SN - 1386-1425

M1 - 121172

ER -

ID: 94249674