Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (3): 553.

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Theoretical Study on Structures and UV-Vis Spectra of Macrocyclic Thiophene Derivatives

HUANG Shuang, REN Ai-Min*, LI Zhuo, ZHAO Yang, MIN Chun-Gang   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2009-07-07 Online:2010-03-10 Published:2010-03-10
  • Contact: REN Ai-Min. E-mail: aimin_ren@yahoo.com
  • Supported by:

    国家自然科学基金(批准号: 20673045, 20973078)、留学回国人员启动基金[外交司留(2008)890号]、国家“九七三”计划项目(批准号: 2002CBN613406)和吉林大学超分子结构与材料国家重点实验室开放课题(批准号: SKLSSM200716)资助.

Abstract:

The theoretical studies on macrocyclic thiophene derivatives(C[3T_DA]5) in different symmetries(C1, C5, C5v) were carried out with density functional theory(DFT) and Time-depended density functional theory(TDDFT) methods. The stable molecular structures were obtained by DFT. And then the UV-Vis spectra of C[3T_DA]5 derivatives were calculated base on the optimized structures. The results show that C[3T_DA]5-Bu with C5 and C5v symmetries are more stable. The calculated spectra of C[3T_DA]5-Bu with C5 is in well agreement with the experimental values. For macrocyclic thiophene(C[3T_DA]5) derivatives, both molecular symmetry and the substituent with the same property influence the stability of the molecular structure.

Key words: Time-depended density functional theory; Symmetry; UV-Vis spectrum

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