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Tytuł:
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Stretching force constants as descriptors of energy and geometry of F···HF hydrogen bonds.
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Autorzy:
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Tupikina EY; Institute of Chemistry, St. Petersburg State University, 26 Universitetskii pr., Petergof, St. Petersburg 198504, Russia. Electronic address: .
Tokhadze KG; Department of Physics, St. Petersburg State University, 3 Uljanoyskaya str., Petergof, St. Petersburg 198504, Russia.
Karpov VV; Institute of Chemistry, St. Petersburg State University, 26 Universitetskii pr., Petergof, St. Petersburg 198504, Russia.
Denisov GS; Department of Physics, St. Petersburg State University, 3 Uljanoyskaya str., Petergof, St. Petersburg 198504, Russia.
Tolstoy PM; Institute of Chemistry, St. Petersburg State University, 26 Universitetskii pr., Petergof, St. Petersburg 198504, Russia. Electronic address: .
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Źródło:
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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2020 Nov 05; Vol. 241, pp. 118677. Date of Electronic Publication: 2020 Jul 03.
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Typ publikacji:
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Journal Article
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Język:
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English
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Imprint Name(s):
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Publication: : Amsterdam : Elsevier
Original Publication: [Kidlington, Oxford, U.K. ; Tarrytown, NY] : Pergamon, c1994-
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Contributed Indexing:
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Keywords: Force constants; Hydrogen bonds; IR spectroscopy; Quantum chemistry; Vibrational frequency
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Entry Date(s):
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Date Created: 20200712 Latest Revision: 20200825
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Update Code:
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20240105
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DOI:
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10.1016/j.saa.2020.118677
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PMID:
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32652286
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In this work applicability of proton donor group stretching vibration force constants k s and intermolecular stretching force constants k σ 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 (r FH , r FF ) based on k s and k σ values are proposed.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2020 Elsevier B.V. All rights reserved.)
