Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations

Estimation of electrostatic and covalent contributions to the enthalpy of H-bond formation in H-complexes of 1,2,3-benzotriazole with proton-acceptor molecules by IR spectroscopy and DFT calculations

Using the methods of IR-spectroscopy and quantum chemical calculations, we determined the formation of an H-bond between the 1,2,3-benzotriazole molecule and the molecules of acetone, dioxane, DMF, and DMSO. Quantum chemistry methods have been used to calculate the sums of charge changes in the atom...

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Bibliographic Details
Main Authors: M.Kh. Khodiev, U.A. Holikulov, Noureddine ISSAOUI, Omar M. Al-Dossary, Leda G. Bousiakoug, N.L. Lavrik
Format: Article
Language:English
Published: Elsevier 2023-04-01
Series:Journal of King Saud University: Science
Subjects:
H-bond
1,2,3 – benzotriazole
DFT
AIM
ELF
NCI
Online Access:http://www.sciencedirect.com/science/article/pii/S101836472200711X

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http://www.sciencedirect.com/science/article/pii/S101836472200711X

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