First quantum-chemical calculation of the molecules of cyclopentane, 1-methylencyclopentane, 1,2-dimethylencyclopentane, 1,2,3,4,5-pentamethylencyclopentane by AM1 method with geometry optimization of all parameters by standard gradient method has been performed. The optimized geometric and electronic structure of these compounds has been obtained. Their acid strengthes (pKa = 35; 31; 29 and 29 respectively) have been theoretically evaluated. We have established that the researched molecules relate to a class of very weak acids (pKa>14).
квантово-химический расчет, метод AM1, циклопентан, 1-метиленциклопентан, 1,2-диметиленциклопентан, 1,2,3,4,5-пентаметиленциклопентан, кислотная сила, quantum chemical calculation, method AM1, cyclopentane, 1-methylencyclopentane, 1,2-dimethylencyclopentane, 1,2,3,4,5-pentamethylencyclopentane, acid strength
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