Quantum and chemical calculation of molecules of some connections with minor cycles by AM1 method

Автор: Babkin Vladimir Alexandrovich, Bykova Tatyana Sergeevna, Fomichev Valery Tarasovich, Naumova Galina Alexeevna, Zaikov Gennady Efremovich

Журнал: НБИ технологии @nbi-technologies

Рубрика: Технико-технологические инновации

Статья в выпуске: 1 (8), 2013 года.

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For the first time it is executed quantum chemical calculation of a molecules of ethylcyclopropane, bicyclo[6,1,0]nonane, 1-hlor-1-brom-2,2-dimethylcyclopropane by method AM1 with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this connections is received. Acid force of ethylcyclopropane, bicyclo[6,1,0]nonane, 1-hlor-1-brom-2,2-dimethylcyclopropane is theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (28 ≤ pKa

Quantum chemical calculation, метод am1, method am1, ethylcyclopropane, bicyclo[6, 2-dimethylcyclopropane, acid strength, 0]nonane, 1-hlor-1-brom-2

Короткий адрес: https://sciup.org/14968272

IDR: 14968272

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