高等学校化学学报

高等学校化学学报

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C62及其吡啶衍生物结构与电子光谱的密度泛函理论研究

阚玉和, 李强   

  1. 淮阴师范学院化学系, 江苏省低维材料化学重点建设实验室, 淮安 223300
  • 收稿日期:2007-12-06 修回日期:1900-01-01 出版日期:2009-01-10 发布日期:2009-01-10
  • 通讯作者: 阚玉和

DFT Studies on the Structure and Electronic Spectra of C62 and Its Pyridinyl Derivatives

KAN Yu-He*, LI Qiang   

  1. Department of Chemistry, Huaiyin Teachers College, Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, Huaian 223300, China
  • Received:2007-12-06 Revised:1900-01-01 Online:2009-01-10 Published:2009-01-10
  • Contact: KAN Yu-He

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摘要： 采用密度泛函理论(DFT)方法, 在TZP基组水平下计算C62及其吡啶衍生物几何与电子结构, 在全优化构型基础上, 采用TD-DFT方法对其低激发态进行计算, 预测其电子吸收光谱. 结果表明, 四种异构体的电子光谱中, 特征吸收来自C62内部的跃迁贡献, 也包括取代基到C62的电子转移. 取代基中N原子位置对490 nm左右吸收带的强度有影响, 两种顺式结构表现较为明显, 而两种反式结构衍生物光谱特征基本相同.

关键词: C62, 吡啶衍生物, 电子光谱, 密度泛函理论

Abstract: The geometry and electronic structure in C62 and its four pyridinyl derivatives were calculated with DFT method at BP86/TZP level. With the time-dependent density functional theory(TD-DFT) method, we can assign the lowest excitation transitions and model absorption spectra. TDDFT results show that electronic transition in four isomers occurs both inside C62 intra-molecules and from pyridine substituent to C62. Different position of N atoms significantly affects the oscillator strength of 420 nm absorption band, especially in cis- form compounds, while the similar electronic absorption characteristics are shown in two trans- form derivatives.

Key words: C62, Pyridinyl derivatives, Electronic spectrum, Density functional theory(DFT)

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