Open AccessCALCULATION OF THE ELECTRONIC STRUCTURE OF CATIONIC POLYMERIZATION MONOMERS BRANCHED IN THE β-POSITION TO THE DOUBLE BOND BY THE DFT METHOD
Author(s) -
В. А. Бабкин,
Д. С. Андреев,
А. В. Игнатов,
D. A. Borisov,
R. O. Boldyrev,
T. V. Krapchetova,
M. V. Reshetnikova,
M. N. Kiseleva,
Е. С. Титова,
А. И. Рахимов,
V. S. Belousova
Publication year - 2020
Publication title -
izvestiâ volgogradskogo gosudarstvennogo tehničeskogo universiteta
Language(s) - English
Resource type - Journals
ISSN - 1990-5297
DOI - 10.35211/1990-5297-2020-12-247-35-38
Subject(s) - cationic polymerization , monomer , quantum chemical , density functional theory , double bond , electronic structure , polymerization , computational chemistry , position (finance) , chemistry , materials science , molecule , polymer chemistry , polymer , organic chemistry , finance , economics
In this paper, a quantum chemical calculation of some monomers: 4-methylpentene-1, 4-methylhexene-1, 4,4-dimethylpentene-1 by the density functional DFT method is performed. The optimized geometric and electronic structure of these compounds is obtained. It was found that the studied monomers belong to the class of very weak CH acids (pKa = 28).