Quantum and chemical calculation of some cyclopropanes by AM1 method
Автор: Babkin Vladimir Alexandrovich, Avramenko Alexander Igorevich, Fomichev Valery Tarasovich, Zaikov Gennady Efremovich
Журнал: НБИ технологии @nbi-technologies
Рубрика: Технико-технологические инновации
Статья в выпуске: 1 (8), 2013 года.
Бесплатный доступ
For the first time it is executed quantum chemical calculation of some cyclopropanes of 1,1-dihlor-2-p-hlorphenyl-2-methylcyclopropane, 1,1-dihlor-2-phenylcyclopropane, 1-methyl-1vinil-2,2-dihlorcyclopropane by method AM 1 with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this connections is received. Acid force of 1,1-dihlor-2-p-hlorphenyl-2-methylcyclopropane, 1,1-dihlor-2-phenylcyclopropane, 1-methyl-1vinil-2,2-dihlorcyclopropane is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (+20 ≤ рКа ≤ +26, where pKa-universal index of acidity).
Quantum chemical calculation, метод am1, method am1, 1-dihlor-2-p-hlorphenyl-2-methylcyclopropane, 1-dihlor-2-phenylcyclopropane, 1-methyl-1vinil-2, 2-dihlorcyclopropan, acid strength
Короткий адрес: https://sciup.org/14968273
IDR: 14968273