Quantumchemical calculation of some diols by method MNDO
Автор: Babkin Vladimir Aleksandrovich, Ignatov Alexey Viktorovich, Zakharov Dmitry Sergeyevich, Zaikov Gennady Efremovich, Fomichev Valery Tarasovich, Belousov Andrey Sergeyevich, Gulyukin Mikhail Nikolaevich, Ignatov Alexander Nikolaevich, Titova Evgenia Stanislavovna
Журнал: НБИ технологии @nbi-technologies
Рубрика: Социально-экономические инновации
Статья в выпуске: 2 (9), 2013 года.
Бесплатный доступ
Quantum chemical calculation of the molecules of 3,5-di(cyclo-trialumoxandiol)tetraalumoxantetraol-1,1,7,7and 1,7-di(cyclotrialumoxandiol)tetraalumoxantetraol- 1,3,5,7 is executed for the first time by method MNDO with optimization of geometry on all parameters by standardgradient method. The optimized geometrical and electronic structure of these compounds is received. Acid force of 3,5-di(cyclo-trialumoxandiol) tetraalumoxantetraol-1,1,7,7and 1,7-di(cyclotrialumoxandiol)tetraalumoxantetraol-1,3,5,7 is theoretically appreciated. It is established, that it to relate to a class of very weak H-acids (pKa=14) where pKa-universal index of acidity).
Quantum chemical calculation, метод mndo, method mndo, 5-di(cyclotrialumoxandiol)tetraalumoxantetraol-1, 7-di(cyclotrialumoxandiol)tetraalumoxantetraol-1, acid force
Короткий адрес: https://sciup.org/14968295
IDR: 14968295
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