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.
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