Babkin V.A., Ignatov A.V., Zakharov D.S., Zaikov G.E., Fomichev V.M., Belousov A.S., Gulyukin M.N., Ignatov A.N., Тitova E.S. QUANTUMCHEMICAL CALCULATION OF SOME DIOLS BY METHOD MNDO
Babkin Vladimir Aleksandrovich
Doctor of chemical sciences, professor of chair of mathematics and natural-science disciplines Sebryakovsky branch of the Volgograd State Architectural and Construction University, academician of the international academy of Sciences of "Kontenant"
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Michurina St. 21, 403343 Mikhailovka, Russian Federation
Ignatov Alexey Viktorovich
Student of Sebryakovsky branch Volgograd State Architectural and Construction University
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Michurina St. 21, 403343 Mikhailovka, Russian Federation
Zakharov Dmitry Sergeyevich
Student of Sebryakovsky branch Volgograd State Architectural and Construction University
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Michurina St. 21, 403343 Mikhailovka, Russian Federation
Zaikov Gennady Efremovich
Doctor of chemical sciences, Professor, Head of Division of biological and chemical physics of Polymer of The Federal State Budget Institution of Science N.M. Emanuel Institute of Biochemical Physics
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Kosygina St. 4, 119334 Moscow, Russian Federation
Fomichev Valery Tarasovich
Doctor of Technical sciences, professor, head of the department of the general and applied chemistry Volgograd State Architectural and Construction University
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Akademicheskaia St. 1, 400074 Volgograd, Russian Federation
Belousov Andrey Sergeyevich
Engineer of Lytkarinsky plant of optical glass
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Parkovaia St. 1, 140080 Lytkarino, Russian Federation
Gulyukin Mikhail Nikolaevich
Chief of design-technology bureau Lytkarinsky plant of optical glass
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Parkovaia St. 1, 140080 Lytkarino, Russian Federation
Ignatov Alexander Nikolaevich
Chief of scientific-industrial complex Lytkarinsky plant of optical glass, Volgograd State Architecturally Building University, Sebrykov departament
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Parkovaia St. 1, 140080 Lytkarino, Russian Federation
Titova Evgenia Stanislavovna
Candidate of chemical sciences, associate professor Volgograd State Technical University
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Prospect Lenina, 28, 400005 Volgograd, Russian Federation
Abstract. 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).
Key words: quantum chemical calculation, method MNDO,3,5-di(cyclotrialumoxandiol) tetraalumoxantetraol-1,1,7,7, 1,7-di(cyclotrialumoxandiol)tetraalumoxantetraol-1,3,5,7, acid force.
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