Open AccessON THE ELECTRONIC AND GEOMETRIC STRUCTURE OF GRAPHENE OXIDE IN THE FRAMEWORK OF THE HOFFMAN AND RESS MODELS
Author(s) -
В. А. Бабкин,
Д. С. Андреев,
Е. С. Титова,
S. V. Chepurnov,
R. O. Boldyrev,
V. S. Belousova,
А. И. Рахимов,
Н. Г. Лебедев
Publication year - 2021
Publication title -
izvestiâ volgogradskogo gosudarstvennogo tehničeskogo universiteta
Language(s) - English
Resource type - Journals
ISSN - 1990-5297
DOI - 10.35211/1990-5297-2021-12-259-35-39
Subject(s) - graphene , mndo , oxide , electronic structure , materials science , quantum chemical , computational chemistry , nanotechnology , physics , chemistry , molecule , quantum mechanics , metallurgy
For the first time, the geometric and electronic structure of graphene oxide was calculated within the framework of the Hoffman and Ress models by the quantum-chemical method MNDO. Optimized structures of this compound are obtained. The acidic strength (pKa = 28 and pKa = 14) was theoretically estimated in the Hoffman and Ress model, respectively.