Study of the interaction of the H<sub>2</sub>O-BF<sub>3</sub> complex catalyst with <i>p</i>-methylstyrene in toluene of stoichiometric composition 1:1:2 using the <i>ab initio</i> method

Abstract

For the first time, a quantum-chemical study of the reaction of protonation of the monomer of cationic polymerization of p-methylstyrene in the presence of a complex catalyst boron fluoride – water in toluene with a stoichiometric composition of 1:1:2 was carried out by the ab initio method with the reaction coordinate RC1-H20. I t is shown that the value of the activation energy is 123 kJ/mol, and the thermal effect of the reaction is 86 kJ/mol. It has been proved that the interaction of the studied catalytic complex with p-methylstyrene in toluene of stoichiometric composition 1:1:2 is a coordinated process.