With using the method B3LYP/6-31G(d) absolute entropy of nitroalkanes C 1-C 6, radicals generated in the separation of nitroalkanes nitro group, as well as entropy of reactions due homolytic cleavage C-NO 2 are calculated. Analyzed are available in a number of the compounds studied regularities.
квантово-химический расчет, мононитроалканы, абсолютная энтропия, quantum-chemical calculation, mononitroalkanes, absolute entropy
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