Influence of F and CF3 groups at the C=C double bond on the structure and properties of olefinic-series compounds in the gas phase:: An ab initio MP2 study

Ab initio calculations of gas-phase fluoroolefins with. F or CF3 groups as substituents at the C=C double bond were performed using second-order Moller-Plesset perturbation. theory (MP2) with the 6-31G* and aug-cc-pVDZ basis sets and fall geometry optimization. Geometrical parameters, single-electron energies, electron-density distributions, dipole moments, polarizabilities, and hyperpolariz-abilities were computed. Variations in. the electronic structure of fluoroolefins were analyzed and compared with, variations in their physicochemical properties and reactivity.