학술논문
QUANTUM-CHEMICAL RESEARCH OF THE INTERACTION MECHANISM OF THE COMPLEX CATALYST CHLORIDE ALUMINIUM -- HYDROCHLORIC ACID AND p-METHYLSTYRENE IN TOLUENE BY THE ab initio METHOD.
Document Type
Article
Author
Source
Subject
*ALUMINUM catalysts
*ALUMINUM chloride
*HYDROCHLORIC acid
*TOLUENE
*ACTIVATION energy
*MONOMERS
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Language
ISSN
0209-4541
Abstract
For the first time, a quantum-chemical study of the initiation mechanism of the cationic polymerisation monomer p-methylstyrene in the presence of a complex catalyst of aluminum chloride -- hydrochloric acid in toluene with a stoichiometric composition of 1:1:4 by the ab initio method was performed. We showed that the energy barrier is 15 kJ/mol, and the thermal effect of the reaction is 113 kJ/mol. The reaction is of exotermic character and represents the usual acceptance of a proton from the complex catalyst AlCl3-HCl and its attachment to the most hydrogenated carbon atom C(1). [ABSTRACT FROM AUTHOR]