Квантовохимическое исследование возможности аминометилирования алкенов
Copyright policy )Квантовохимическое исследование возможности аминометилирования алкенов
An opportunity of aminomethylation of alkenes are investigated with use of approximation RHF/3-21G, RHF/6-31G (d,p), MP2/6-31G (d,p). Gibbs free energy values of formations of products of reaction 2-butene with formaldehyde and dimethylamine are calculated. The reactionary ability of substituted aminomethyl and hydroxymethyl carbcations is estimated.
С использованием приближений RHF/3-21G, RHF/6-31G(d,p), MP2/6-31G(d,p) изучена возможность аминометилирования алкенов. Вычислены значения свободных энергий Гиббса образования продуктов реакции 2-бутена с формальдегидом и диметиламином. Проведена сравнительная оценка реакционной способности замещенных аминометильных и гидроксиметильных карбокатионов.
АМИНОМЕТИЛИРОВАНИЕ, АЛКЕНЫ, РЕАКЦИЯ МАННИХА, КВАНТОВОХИМИЧЕСКИЕ МЕТОДЫ, AB INITIO РАСЧЕТЫ
АМИНОМЕТИЛИРОВАНИЕ, АЛКЕНЫ, РЕАКЦИЯ МАННИХА, КВАНТОВОХИМИЧЕСКИЕ МЕТОДЫ, AB INITIO РАСЧЕТЫ
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