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

DENG Ping; et al

doi:10.13406/j.cnki.cyxb.2010.07.047

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

更新时间：2024-01-17

- Theoretical study on the electronic structures and spectral properties of ebselen and its carboxylic derivatives
- Journal of Chongqing Medical University Vol. 35, Issue 7, Pages: 1051-1053(2010)
- 作者机构：
  
  1. 重庆医科大学药学院药化教研室
  2. 重庆工商大学废油资源化技术与装备教育部工程研究中心
- 作者简介：
- 基金信息：
- DOI：10.13406/j.cnki.cyxb.2010.07.047
  CLC： R91;R96
- Published：2010，
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[1]邓萍,张海东,蒋君好,刘新,蒋启华.依布硒啉及其羧基衍生物电子结构及光谱性质的理论研究[J].重庆医科大学学报,2010,35(07):1051-1053.

DENG Ping, et al. Theoretical study on the electronic structures and spectral properties of ebselen and its carboxylic derivatives. [J]. Journal of Chongqing Medical University 35(7):1051-1053(2010)
[1]邓萍,张海东,蒋君好,刘新,蒋启华.依布硒啉及其羧基衍生物电子结构及光谱性质的理论研究[J].重庆医科大学学报,2010,35(07):1051-1053. DOI： 10.13406/j.cnki.cyxb.2010.07.047.

DENG Ping, et al. Theoretical study on the electronic structures and spectral properties of ebselen and its carboxylic derivatives. [J]. Journal of Chongqing Medical University 35(7):1051-1053(2010) DOI： 10.13406/j.cnki.cyxb.2010.07.047.

摘要

目的:研究依布硒啉及其羧基衍生物的电子结构、光谱性质及其相互关系。方法:采用量子化学密度泛函理论在B3LYP/6-31+G**水平上对依布硒啉及其羧基衍生物分子几何构型进行了全优化

分析了分子前线轨道能级及分布特征。用含时密度泛函理论在相同水平对依布硒啉及其羧基衍生物进行了电子吸收光谱研究。结果:依布硒啉及其羧基衍生物分子中苯并异硒唑酮环与苯环存在一定的角度;电子吸收光谱主要源于分子内的π→π*跃迁。结论:邻位羧基的引入使苯并异硒唑酮环与苯环二面角增加

吸收光谱显著红移。

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 theπ→π 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.

关键词

依布硒啉TD-DFT光谱

Keywords

EbselenTD-DFTSpectra

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