The effect of molecular structure on the O – NO2 bond dissociation energy and the activation energy of the radical decay of cellotriose nitrates
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Published:2020-10-01
Issue:1
Volume:1658
Page:012026
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ISSN:1742-6588
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Container-title:Journal of Physics: Conference Series
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language:
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Short-container-title:J. Phys.: Conf. Ser.
Author:
Khrapkovskii G M,Garifzianova G G,Egorov D L,Chachkov D V
Abstract
Abstract
The molecular structure was determined using the method B3LYP/6-31+G(2df, p), and the dissociation energies of the O – NO2 bond in dimethylcellobiose and cellotriose nitrates were calculated. It has been established that the O – NO2 bonds attached to the secondary carbon atom at C2 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.
Subject
General Physics and Astronomy