![](https://csdnimg.cn/release/download_crawler_static/87976432/bg6.jpg)
Density functional theory study several substituent on the
X-PhPhCH=NPh-Y configuration
Abstrct : In this paper, model X-PhPhCH=NPh-Y molecules dihedral
GAUSSIAN-03 program with the density functional method. Then regression method
to study biphenyl methyl substituent X with aniline substituent Y, affect the molecular
structure of the model.The results showed that: Aniline ring and C=N plane twist
angle by substituents X and Y together with the effects of biphenyl ring C=
N-methyl-coplanar, and the effect of substituents on Y dihedral τ
2
is larger than its
impact substituent X .This study provides a new understanding for the molecular
conformation of Schiff bases.
Key words:Density functional theory;Schiff bases;dihedral