«Proceedings of Gubkin University»

QUANTUM-CHEMICAL ANALYSIS OF CATALYST ACTIVITY FOR PROPANE AROMATIZATION AND BENZENE ALKYLATION BY PROPYLENE

UDC: 543.42
DOI: -

Authors:

¹ Gubkin Russian State University of Oil and Gas

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

Annotation:

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

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