THEORETICAL STUDIES ON THE SUBSTITUTION EFFECT OF FLUORINE ON ETHANE

<正> The substitution effect of fluorine on ethane has been investigated by means of studying the properties of the charge distribution at the bond critical points with the theory of atoms in molecule.It is found that the major substitution effects of fluorine atom are positive a inductive and polarity effect.At the same time,fluorine atom partially provides π electrons to other chemical bonds by means of hy-perconjugation in molecules with two fluorine atoms and one or two carbon atoms in the same plane,and these effects are reflected in the quantity of bond ellipticity,Laplacian and the charge density of charge distribution at the bond critical points.The substitution of hydrogen by fluorine in ethane strengthens all the bonds in substituted ethanes.Other effects originating from the substitution of hydrogen by fluorine have also been discussed.

THEORETICAL STUDIES ON THE SUBSTITUTION EFFECT OF FLUORINE ON ETHANE

The substitution effect of fluorine on ethane has been investigated by means of studying the properties of the charge distribution at the bond critical points with the theory of atoms in molecule.It is found that the major substitution effects of fluorine atom are positive a inductive and polarity effect.At the same time,fluorine atom partially provides π electrons to other chemical bonds by means of hy-perconjugation in molecules with two fluorine atoms and one or two carbon atoms in the same plane,and these effects are reflected in the quantity of bond ellipticity,Laplacian and the charge density of charge distribution at the bond critical points.The substitution of hydrogen by fluorine in ethane strengthens all the bonds in substituted ethanes.Other effects originating from the substitution of hydrogen by fluorine have also been discussed.