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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1492cm-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、-22.8a.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349nm处的吸收峰与实验结果符合很好.
Several physicochemical properties of [6,6] -phenyl-C61 butyric acid methyl ester (PCBM), including the geometrical structure, molecular weight and molecular weight, were investigated by using density functional theory and time-dependent density functional theory Electronic structure, charge population and bond formation, as well as IR, Raman and electron absorption spectra. The results of the natural bond orbital method show that approximately 0.11 electrons are formed by the bonding of the phenyl and methyl butyrate groups (electrons Donor) to the fullerene cage (electron acceptor) .The strongest IR and Raman peaks came from different modes of vibration at 1773 and 1492 cm -1, respectively.The calculated isotropic polarizabilities, polarizations The rate anisotropy invariant and hyperpolarizability were 577.7, 96.9 and -22.8 au, respectively. Based on the time-dependent density functional theory calculations and analysis of the electron absorption spectra of PCBM, the absorption at 349 nm was in good agreement with the experimental results .