About the Mechanism of Cationic Polymerization of P-Ethylstyrene in the Presence of a Complex Catalyst Boron Fluoride – Water

Abstract

: A quantum-chemical study of the initiation mechanism for the cationic polymerization of p -ethylstyrene in the presence of a complex catalyst boron fluoride - water by the classical ab initio method in the basis of 6-311G** was first performed. Geometry optimization was performed for all parameters by the standard gradient method. The studied reaction has a barrier character and is exothermic. The energy barrier in the attack of the initiating particle on the α -carbon atom of isoolefin is 262 kJ/mol, the thermal effect of the reaction is 39 kJ/mol.