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中文摘要：
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490nm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．
英文摘要：
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-DKF） 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 cisform compounds, while the similar electronic absorption characteristics are shown in two trans- form derivatives.
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