With the use of G3B3 and B3LYP/6-31G (d) calculated entropy of nitro hexanes and radicals formed in the homolytic disconnected C-NO 2, and the entropy of the reaction. Analysis of the influence of the molecular structure changes in a number of entropies of compounds, radicals and reactions.
квантово-химический расчет, нитроалканы, энтропия реакции, quantum-chemical calculation, nitroalkane, the entropy of reaction
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