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• W4313367999 abstract "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 atoms of the 1,2,3-benzotriazole molecule and of proton acceptor molecules (acetone, dioxane, DMF, and DMSO) due to the formation of their complexes with an H-bond (H-complexes NH…O). The sum of charge changes was taken as a contribution of a covalent component to H-bond formation. It has been established that as the sum of charge changes in N, H, and O or H and O, forming the H-complex, increases, the enthalpy of H-complex formation (EF) decreases. On the contrary, the EO of H-complexes increases when the product of the initial charges on the H and O atoms increases. In the absence of H-complexes, the product of charges was considered the electrostatic component of H-bond formation. The criterion of the value of H-bond EF was the value of a low-frequency shift of the initial position of the maximum IR absorption band of the NH vibration of the 1,2,3-benzotriazole molecule relative to its position in a neutral CCl4 solvent. The results of QTAIM, NCI, and RDG analyses showed that the values of energy densities in BCPs have a positive value in the complexes formed by 1,2,3-benzotriazole with acetone, dioxane, and DMFA, and such hydrogen bonds are electrostatic in nature. In the complex formed by 1,2,3-benzotriazole and DMSO, it has a negative value and a covalent character. The data obtained have allowed for two main conclusions: (i) In the formation of the H-complexes of the 1,2,3-benzotriazole molecule with proton-acceptor molecules containing oxygen atoms, the main contribution to H-bond formation is made by the electrostatic component. (ii) The contribution of the covalent component increases with increasing enthalpy of H-bond formation." @default.
• W4313367999 created "2023-01-06" @default.
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• W4313367999 date "2023-04-01" @default.
• W4313367999 modified "2023-10-16" @default.
• W4313367999 title "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" @default.
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• W4313367999 doi "https://doi.org/10.1016/j.jksus.2022.102530" @default.
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