QUANTUMCHEMICAL CALCULATION OF SOME DIOLS BY METHOD MNDO

Quantum chemical calculation of the molecules of 3,5-di(cyclotrialumoxandiol) 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 optimi...

Full description

Saved in:
Bibliographic Details
Published inVestnik Volgogradskogo gosudarstvennogo universiteta. Serii͡a︡ 10, Innovat͡s︡ionnai͡a︡ dei͡a︡telʹnostʹ no. 2(9)
Main Authors 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
Format Journal Article
LanguageRussian
Published Volgograd Volgograd State University 01.11.2013
Subjects
Diols
Electronic structure
Mathematical analysis
Organic chemistry
Quantum chemistry
Online AccessGet full text

Cover

More Information
Summary:Quantum chemical calculation of the molecules of 3,5-di(cyclotrialumoxandiol) 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).
ISSN:2305-7815
2409-2398