DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester

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	DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester
	ZHANG CaiRong1 ; CHEN HongShan 2; CHEN YuHong1 ; WEI ZhiQiang1 ; PU ZhongSheng1
	2008
发表期刊	物理化学学报
ISSN	1000-6818
卷号	24 期号:8 页码:1353-1358
摘要	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-C_(61) 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 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 nm agreed well with the experimental measurement.
关键词	Methanofullerene derivative Structure and property Density functional theory Absorption spectrum
收录类别	CSCD
语种	英语
WOS研究方向	Chemistry
WOS类目	CHEMISTRY PHYSICAL
CSCD记录号	CSCD:3339519
引用统计
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/76112
专题	理学院
作者单位	1.Department of Applied Physics;School of Science;Lanzhou University of Technology, Lanzhou, Gansu 730050, China 2.College of Physics and Electronic Engineering;Northwest Normal University, Lanzhou, Gansu 730070, China
第一作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	ZHANG CaiRong,CHEN HongShan,CHEN YuHong,et al. DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester[J]. 物理化学学报,2008,24(8):1353-1358.
APA	ZHANG CaiRong,CHEN HongShan,CHEN YuHong,WEI ZhiQiang,&PU ZhongSheng.(2008).DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester.物理化学学报,24(8),1353-1358.
MLA	ZHANG CaiRong,et al."DFT Study on Methanofullerene Derivative [6,6]-Phenyl-C_(61) Butyric Acid Methyl Ester".物理化学学报 24.8(2008):1353-1358.