Babkin V.A., Ignatov A.V., Fomichev V.T., Zaikov G.E. QUANTUM AND CHEMICAL CALCULATION OF METHYLCYCLOBUTANE AND ETHYLCYCLOBUTANE MOLECULES BY AM1 METHOD
Babkin Vladimir Aleksandrovich
Doctor of Chemical Sciences, Professor, Department of Mathematics and Natural and Science Disciplines, Sebryakovsky Branch of Volgograd State University of Architecture and Civil Engineering, Academician, "Kontenant" International Academy of Sciences
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Michurina St., 21, 403343 Mikhaylovka, Russian Federation
Ignatov Aleksey Viktorovich
Student, C-31d Group, Sebryakovsky Branch of Volgograd State University of Architecture and Civil Engineering
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Michurina St., 21, 403343 Mikhaylovka, Russian Federation
Fomichev Valeriy Tarasovich
Doctor of Technical Sciences, Head of the Department of General and Applied Chemistry, Volgograd State University of Architecture and Civil Engineering
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Akademicheskaya St., 1, 400074 Volgograd, Russian Federation
Zaikov Gennadiy Efremovich
Doctor of Chemical Sciences, Professor, Head of the Department of Biological and Chemical Physics of Polymers, Institute of Biochemical Physics named after N.M. Emanuel, Russian Academy of Sciences
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Kosygina St., 4, 119334 Moscow, Russian Federation
Abstract. For the first time methylcyclobutan and ethylcyclobutan are polymerized in the presence of AlCl3/HBr, AlCl3/HCl and Al(OH)Cl2 catalysts to room temperature in 1953. Other systematic researches on polymerization of these monomers are practically absent.
Still quantum and chemical calculations of these monomers, and, in particular, are not executed by the AM1 method, and mechanisms of elementary acts at electronic level are not studied and the nature of the active centers is not investigated. In this regard, the purpose of the real work is quantum and chemical calculation methylcyclobutan and ethylcyclobutan AM1 method with geometry optimization in all respects the standard gradient method which has been built in PC GAMESS, in approach of the isolated molecule in a gas phase and a theoretical assessment of its acid force. For visual representation of models of molecules the known MacMolPlt program was used.
The optimized geometrical and electronic structure, the general energy and electronic energy methylcyclobutan and ethylcyclobutan are received by the AM1 method and shown in fig. 1-2 and in tab. 1-2. Applying a formula rKa = 47.74 – 154.949 (= +0.09 and +0.10 – the maximum charges on atoms of hydrogen, rKa – a universal indicator of acidity), we find values of acid force equal a rKa = 34 and 32.
For the first time it is executed quantum chemical calculation of the molecules of methylcyclobutane and ethylcyclobutane by AM1 method with optimization of geometry on all parameters. The optimized geometrical and electronic structures of these connections are received. Acid forces of methylcyclobutane and ethylcyclobutane are theoretically appreciated. It is established, than it relates to the class of very weak H-acids.
Key words: quantum and chemical calculation, AM1 method, methylcyclobutane, ethylcyclobutane, acid strength.
QUANTUM AND CHEMICAL CALCULATION OF METHYLCYCLOBUTANE AND ETHYLCYCLOBUTANE MOLECULES BY AM1 METHOD by Babkin V.A., Ignatov A.V., Fomichev V.T., Zaikov G.E. is licensed under a Creative Commons Attribution 4.0 International License.
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