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Quantum-Chemical Analysis of Catalyst Activity for Propane Aromatization and Benzene Alkylation by Propylene
Oil and gas processing, chemistry of oil and gas

Authors: Dmitry V. SHIROKOV was born in 1983, graduated with Master’s Degree in Chemical Engineering of Organic and Petrochemical Synthesis from Gubkin Russian State University of Oil and Gas in 2007. He is now a postgraduate student of the Department of Chemistry of Gas. He has published several works and proceedings for international scientific conferences. E-mail: biblioteka@gubkin.ru
Valentina A. LUBIMENKO was born in 1952, graduated from the Faculty of Chemistry of Lomonosov Moscow State University in 1974, Candidate of Chemical Sciences, assistant-professor of the Department of Physical and Colloidal Chemistry of Gubkin Russian State University of Oil and Gas. She published 33 works. E-mail: biblioteka@gubkin.ru
Ivan M. KOLESNIKOV was born in 1929, graduated from the Faculty of Chemistry of Gubkin Moscow Oil Institute, Doctor of Chemical Sciences, Honoured Science Worker of the Russian Federation, professor of the Department of Physical and Colloidal Chemistry of Gubkin Russian State University of Oil and Gas. He published over 700 articles, 13 monographs and holds 93 patents. E-mail: biblioteka@gubkin.ru

Abstract: Development of theory of efficient catalysts stud for various reactions as well as design of reactions for catalysts is one of the major trends of today's applied chemistry. The main criterion, determining the feasibility and the depth of the catalytic process is in our mind an integrated quantum-chemical principle: a reaction can occur at all elementary stages if the following requirements to the system are fulfilled simultaneously: the rule of Hund, principles of Pauli, orbital symmetry, concordance of phase charges and correspondence of energies of interacting orbitals. This principle was considered in detail and confirmed by quantum-chemical calculations for two catalytic processes: propane aromatization over aluminum silicate catalysts, modified by gallium and benzene alkylation by propylene in organochlorsilanes. To evaluate the catalysts efficiency the accepting ability was selected - the value equal to the electromagnetic field strength, developed by tetrahedrons of catalytic centers. The values of bond lengths were determined by methods of molecular mechanics and nonempirical quantum-chemical method included into the software complex GAMELESS. The charges of cations were determined by the method of Vong-Ford based on calculation of electrostatic potential of molecules with the help of MOPAC 2007 software

Index UDK: УДК: 543.42

Keywords: organochlorsilanes, gallium aluminum silicates, Propane aromatization, alkylation of benzene by propylene, accepting ability, integrated quantum-mechanical principle