Open AccessCALCULATION OF THE ELECTRONIC STRUCTURE OF SOME ORGANIC OXIDES BY THE DFT METHOD
Author(s) -
В. А. Бабкин,
Д. С. Андреев,
А. В. Игнатов,
R. O. Boldyrev,
D. A. Borisov,
D. S. Zaharov,
Е. С. Титова,
V. S. Belousova,
А. И. Рахимов,
В. Т. Фомичев
Publication year - 2020
Publication title -
izvestiâ volgogradskogo gosudarstvennogo tehničeskogo universiteta
Language(s) - English
Resource type - Journals
ISSN - 1990-5297
DOI - 10.35211/1990-5297-2020-12-247-32-34
Subject(s) - density functional theory , electronic structure , quantum chemical , computational chemistry , work (physics) , class (philosophy) , materials science , chemistry , quantum mechanics , molecule , organic chemistry , physics , computer science , artificial intelligence
In this work, we performed a quantum chemical calculation of cyclohexeneoxide and cyclopentenoxide using the method of density functional DFT. An optimized geometric and electronic structure of these compounds is obtained. It was established that the studied oxides belong to the class of very weak CH-acids (pKa = 28-30).