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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (1): 39-43. 上一篇    下一篇

研究论文

苯乙烯基-β-萘噻唑染料电子光谱的含时密度泛函研究

陈沁闻1，王兰英*1，翟高红1，文振翼2，张祖训1   

  1. (1 西北大学化学系 西安 710069)
    (2 西北大学现代物理研究所 西安 710069)
  • 投稿日期:2004-04-06 修回日期:2004-09-13 发布日期:2010-12-10
  • 通讯作者: 王兰英

Study on Electronic Spectra of 2-Styryl-β-naphthathiazole Dyes with Time-dependent Density Functional Theory

CHEN Qin-Wen1, WANG Lan-Ying*1, ZHAI Gao-Hong1, WEN Zhen-Yi2, ZHANG Zu-Xun1   

  1. (1 Department of Chemistry, Northwest University, Xi'an 710069)
    (2 Institute of Modern Physics, Northwest University, Xi 'an 710069)
  • Received:2004-04-06 Revised:2004-09-13 Published:2010-12-10
  • Contact: WANG Lan-Ying

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对苯乙烯基-β-萘噻唑染料系列用量子化学密度泛函方法(DFT)在B3LYP/6-31g水平上进行了几何构型全优化, 探讨了苯环对位上不同的取代基CH3, OCH3, N(CH3)2, 3,4-OCH2O, NO2等对分子电荷转移、前线轨道能量和电子光谱等性质的影响规律, 在此基础上采用含时密度泛函方法(TD-DFT)计算了分子第一激发态的电子跃迁能, 得到最大吸收波长λmax. 计算结果表明, 上述5种取代基的引入, 均导致最大吸收波长红移. 与实验λmax结果相比, 理论计算最大相对偏差为0.0501, 最小相对偏差为0.0085.

关键词: 苯乙烯基-β-萘噻唑染料, 含时密度泛函理论, 前线轨道, 电子光谱

Theoretical studies on a series of 2-styryl-β-naphthathiazole dyes were carried out using the Density Functional Theory (DFT) at B3LYP/6-31g level to obtain optimized equilibrium structure. The effects of p-substituting groups (CH3, OCH3, N(CH3)2, 3,4-OCH2O, NO2) on the molecular charge transfer, energies of frontier molecular orbitals and the electronic absorption spectra have been investigated. On this basis, the first excited state electronic transition energy has been calculated using time-dependent density functional theory, and λmax was obtained. The computed results indicate that the introduction of those substituting groups leads to bathochromic shift of maximal absorption wavelength. The predicted characteristics accord quite well with the available experimental ones, and the relative deviation is in the range from 0.0085 to 0.0501.

Key words: 2-styryl-β-naphthathiazole dye, TD-DFT calculation, frontier orbital, electronic spectra