亚甲基富勒烯衍生物[6,6]-苯基-C61丁酸甲酯的密度泛函研究

运用密度泛函理论和含时密度泛函理论研究了亚甲基富勒烯衍生物[6,6]-苯基-C61丁酸甲酯(PCBM)的几种物理化学性质, 包括几何结构、电子结构、电荷布居与成键, 以及IR、Raman和电子吸收光谱. 自然键轨道方法的结果表明, 大约有0.11个电子通过成键由分子的一部分苯基和丁酸甲酯基团(电子给体)转移到富勒烯笼(电子受体). 最强的IR和Raman谱峰来自于不同的振动模式, 分别位于1773和1492 cm-1处. 计算的各向同性极化率、极化率各向异性不变量以及超极化率分别是577.7、96.9、-22.8 a.u.. 基于含时密度泛函理论计算并分析了PCBM的电子吸收谱, 在349 nm处的吸收峰与实验结果符合很好.

DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C61 Butyric Acid Methyl Ester

Density functional theory (DFT) and time-dependent density functional theory (TDDFT) with hybrid functional B3LYP were used to investigate several physical and chemical properties of [6,6]-phenyl-C61 butyric acid methyl ester (PCBM), including the geometry, electron structure, charge population, bond properties, as well as IR, Raman and electronic absorption spectra. The analysis of the natural bond orbital (NBO) suggested that there were about 0.11 electrons transferred from the moiety phenyl and butyric acid methyl ester group of PCBMto fullerene cage. The strongest IR and Raman peaks came from different modes with the frequencies of 1773 and 1492 cm-1, respectively. The calculated isotropic polarizability, polarizability anisotropy invariant, and hyperpolarizability were 577.7, 96.9, and -22.8 a.u., respectively. Based on TDDFT, the electronic absorption spectra of PCBM were calculated and analyzed. The calculated absorption band near 349 nmagreed well with the experimental measurement.