物理化学学报2008，Vol.24Issue(8)：1353-1358,6.
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
DFT Study on Methanofullerene Derivative[6,6]-Phenyl-C61 Butyric Acid Metllyl Ester
摘要
Abstract
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.关键词
亚甲基富勒烯衍生物/结构与性质/密度泛函理论/吸收光谱Key words
Methanofullerene derivative/Structure and property/Density functional theory/Absorption spectrum分类
化学化工引用本文复制引用
张材荣,陈宏善,陈玉红,魏智强,蒲忠胜..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[J].物理化学学报,2008,24(8):1353-1358,6.基金项目
国家自然科学基金(10647007)、兰州理工大学优秀青年基金(0200704)及兰州理工大学科研发展基金资助 （10647007）
