Theoretical studies on the substitution effect of fluorine on ethylene

The substitution effect of fluorine on ethylene is investigated by means of studyingthe properties of the charge distribution at the bond critical points with the theory of atomsin molecules.It is found that fluorine atom acts not only as a σ electron acceptor,but also asa π electron donor,and these double effects are reflected in the quantity of ellipticity,Lap-lacian and the charge density of charge distribution at the bond critical points.For C—C,C—Fbonds,the major axis of elliptical contours is perpendicular to the molecular plane,but forC—H bond,it is parallel to the molecular plane.Other effects originating from the substi-tution have also been discussed.

Theoretical studies on the substitution effect of fluorine on ethylene

The substitution effect of fluorine on ethylene is investigated by means of studying the properties of the charge distribution at the bond critical points with the theory of atoms in molecules. It is found that fluorine atom acts not only as a σ electron acceptor, but also as σ electron donor, and these double effects are reflected in the quantity of ellipticity, Laplacian and the charge density of charge distribution at the bond critical points. For C—C, C—F bonds, the major axis of elliptical contours is perpendicular to the molecular plane, but for C—H bond, it is parallel to the molecular plane. Other effects originating from the substitution have also been discussed.