CAJ | 학술논문

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.
운용밀도범함이론화함시밀도범함이론연구료아갑기부륵희연생물[6.6]-분기-C61정산갑지(PCBM)적궤충물이화학성질,포괄궤하결구、전자결구、전하포거여성건,이급IR、Raman화전자흡수광보.자연건궤도방법적결과표명,대약유0.11개전자통과성건유분자적일부분분기화정산갑지기단(전자급체)전이도부륵희롱(전자수체).최강적IR화Raman보봉래자우불동적진동모식,분별위우1773화1492 cm-1처.계산적각향동성겁화솔、겁화솔각향이성불변량이급초겁화솔분별시577.7、96.9、-22.8 a.u..기우함시밀도범함이론계산병분석료PCBM적전자흡수보,재349 nm처적흡수봉여실험결과부합흔호.
Density functional theory(DFr)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 PCBM to 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 anisou'opy 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 nm agreed well with the experimental measurement.