Simulation of reactions of fluoroalkenes by quantum chemistry methods

Abstract

The results of simulations of the reactions and reactivity of fluoroalkenes by semiempirical and non-empirical methods of quantum chemistry are summarised. In addition to the isolated molecule approximation, methods based on the calculations of potential energy surfaces of reactions and transition states are used. The shortcomings of such calculations are analysed. The nature of chemical bonds in fluoroalkenes and the applicability of quantum chemistry methods for the calculation of their physicochemical and energy characteristics (with ionisation potentials and dipole moments as examples) are discussed. The bibliography includes 106 references.