• Materials Science
  • Published 2010

Theoretical study on the electronic structures and spectral properties of ebselen and its carboxylic derivatives

@inproceedings{Ping2010TheoreticalSO,
  title={Theoretical study on the electronic structures and spectral properties of ebselen and its carboxylic derivatives},
  author={Deng Lian Ping},
  year={2010}
}
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… CONTINUE READING