Premium
Theoretical studies on the substitution effect of fluorine on ethylene
Author(s) -
Li QingMing,
Fu XiaoYuan,
Zhang JingChang,
Cao WeiLiang
Publication year - 1993
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19930110304
Subject(s) - chemistry , fluorine , molecule , charge density , substitution (logic) , ethylene , plane (geometry) , electron density , charge (physics) , atom (system on chip) , computational chemistry , crystallography , atoms in molecules , electron , molecular physics , organic chemistry , geometry , quantum mechanics , physics , mathematics , computer science , embedded system , programming language , catalysis
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.