Theoretical study on the electronic structures and spectral properties of ebselen and its carboxylic derivatives / 重庆医科大学学报

ABSTRACT

Objective:To investigate the electronic structures,spectral properties of ebselen and its carboxylic derivatives and their relationship.Methods:Ebselen and its carboxylic derivatives were optimized by using density functional theory at the B3LYP/6-31+G level,the characteristics of the frontier molecular orbital and the distribution of energy levels were analyzed.Time depended density function theory methods were employed to calculated electronic structure and spectral properties of ebselen and its carboxylic derivatives. Results:There is an angle between benzisoselenazol ring and benzene ring;the absorption spectra mainly originates from the?→? electronic transition.Conclusion:The carboxyl in o-position of benzene ring may increase the dihedral angle between benzisoselenazol ring and benzene ring,and causes a red shift of UV spectra.