With the use of G3B3 and B3LYP/6-31G(d) methods calculated entropy of nitro penthanes and radicals formed in the homolytic disconnected C-NO2, and the entropy of the reaction. It is shown that the minimum values of the entropy have a compounds with the most branched hydrocarbon skeleton. For compounds having a nitro group at the primary carbon atom, there are minimum values of the entropy of the reaction and for compounds having a nitro group at the tertiary carbon atom - the maximum.
квантово-химический расчет, нитроалканы, энтропия реакции, quantum-chemical calculation, nitroalkane, the entropy of reaction
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