Open AccessThe effect of molecular structure on the O – NO2 bond dissociation energy and the activation energy of the radical decay of cellotriose nitrates
Author(s) -
Г. М. Храпковский,
Г Г Гарифзянова,
Д Л Егоров,
Д. В. Чачков
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1658/1/012026
Subject(s) - bond dissociation energy , dissociation (chemistry) , chemistry , cellulose , activation energy , bond energy , thermal decomposition , computational chemistry , molecule , organic chemistry
The molecular structure was determined using the method B3LYP/6-31+G(2df, p), and the dissociation energies of the O – NO 2 bond in dimethylcellobiose and cellotriose nitrates were calculated. It has been established that the O – NO 2 bonds attached to the secondary carbon atom at C 2 are the least strong in cellotriose nitrates. With an increase in the degree of substitution, a slight decrease in the dissociation energy of radical decay is observed. The results can be used to discuss the mechanism of thermal decomposition of cellulose nitrates.