Open AccessCALCULATION OF THE ELECTRONIC STRUCTURE OF SOME EPOXY MOLECULES BY THE DFT METHOD
Author(s) -
В. А. Бабкин,
Д. С. Андреев,
Е. С. Титова,
А. В. Игнатов,
R. O. Boldyrev,
V. S. Belousova,
А. И. Рахимов
Publication year - 2021
Publication title -
izvestiâ volgogradskogo gosudarstvennogo tehničeskogo universiteta
Language(s) - English
Resource type - Journals
ISSN - 1990-5297
DOI - 10.35211/1990-5297-2021-12-259-32-34
Subject(s) - epoxy , density functional theory , molecule , quantum chemical , electronic structure , chemical structure , computational chemistry , materials science , quantum , work (physics) , chemistry , organic chemistry , physics , quantum mechanics
In this work, we performed a quantum-chemical calculation of some epoxy molecules: 1,2-epoxy-butene, 1,2-epoxy-2-methylpropane, 1,2 epoxyethane by the density functional theory DFT. An optimized geometric and electronic structure of these compounds is obtained. It was found that the studied epoxides belong to the class of very weak СH-acids (pKa = 28-30).