The effect of molecular structure on the O – NO2 bond dissociation energy and the activation energy of the radical decay of cellotriose nitrates

Autor:	D. L. Egorov, G. G. Garifzianova, G. M. Khrapkovskii, Denis V. Chachkov
Rok vydání:	2020
Předmět:	History Chemistry Molecule Activation energy Photochemistry Bond-dissociation energy Computer Science Applications Education
Zdroj:	Journal of Physics: Conference Series. 1658:012026
ISSN:	1742-6596 1742-6588
DOI:	10.1088/1742-6596/1658/1/012026
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c8112349a4373b7dd07cd2d36f670fd4 https://doi.org/10.1088/1742-6596/1658/1/012026 Zobrazit plný text záznamu