Chin. J. Org. Chem. ›› 2007, Vol. 27 ›› Issue (04): 507-512. Previous Articles     Next Articles

Original Articles

苯乙烯基吡啶类化合物几何结构与光谱的理论研究

刘焕英,胡競丹,李权*,赵可清   

  1. (四川师范大学化学与材料科学学院 成都 610066)
  • 收稿日期:2006-06-19 修回日期:1900-01-01 发布日期:2007-03-29
  • 通讯作者: 李权

Theoretical Study on the Structures and Spectra of Stilbazoles

LIU Huan-Ying, HU Jing-Dan, LI Quan*, ZHAO Ke-Qing   

  1. (College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066)
  • Received:2006-06-19 Revised:1900-01-01 Published:2007-03-29
  • Contact: LI Quan

Theoretical studies on stilbazoles have been carried out using density functional theory (DFT) at B3LYP/6-31G*, 6-31G**, 6-31+G* level to obtain optimized equilibrium structure. The calculation results indicate that the compounds have C1 structure. The carbon and the oxygens in the ester group come into formation of different large π bonds with the benzene ring and there is a dihedral angle between 60° and 62° because of place blocking and conjugate effects. On this basis, the first vertical excited state electronic transition energy was calculated by time-dependent density function theory (TD-DFT), and λmax was obtained. The computed results show that the length of alkyl chain in the end of stilbazoles has no effect on the structure and electronic spectra.

Key words: liquid crystal, density functional theory, structure, spectrum, stilbazole