Quantum-Chemical Calculation of Some Molecules of Triftoromethylstyroles by the DFT Method

Abstract

s: A Quantum-chemical calculation of some trifluoromethylstyrene molecules: 2(trifluoromethyl)styrene, 3-(trifluoromethyl)styrene, 4-(trifluoromethyl)styrene was first performed by the DFT PBE0 method in the 6-311G ** basis. Geometry optimization was performed for all parameters by the standard gradient method. The optimized geometrical and electronic structure of these compounds was obtained. Their acidic force (pKa = 30-32). theoretically estimated. It is established that the molecules belong to the class of very weak H-