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C₆₀PY/TTF（BEDT-TTF）衍生物的电子结构及二阶非线性光学性质的理论研究

Theoretical investigation on electronic spectra and second-order nonlinear optical properties of substituted fulleropyrrolidine tetrathiafulvalene derivatives

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【Author】 ZHU Yulan1,4,KAN Yuhe1,2,SU Zhongmin2,3,ZHOU Ziyan4,QIU Yongqing2,DUAN Xuemei2, FENG Jikang3(1Department of Chemistry,Huaiyin Teachers College,Huaian 223001,China;2.Institute of Functional Material Chemistry,Northeast Normal University,Changchun 130024,China;lin University,Changchun 130023,China;4.Department of Chemistry,Science and Engineering College,Yanbian University,Yanji 133002,China)

【机构】淮阴师范学院化学系；东北师范大学化学学院功能材料化学研究所；延边大学理工学院化学系；吉林大学理论化学研究所理论化学计算国家重点实验室江苏淮安223001；吉林延吉133002；江苏淮安223001；吉林长春130024；吉林长春130024；吉林大学理论化学研究所理论化学计算国家重点实验室；吉林长春130023；吉林长春130023；

【摘要】用AM1和INDO/CI方法,计算了系列N-甲基-吡咯烷[3,4]C60四硫富瓦烯(C60PY/TTF)的结构和电子光谱,计算结果和实验结果一致.在正确光谱的基础上,用ZINDO/CI-SOS公式计算了该系列分子的二阶非线性光学系数,分析了其分子轨道成分.结果表明,在未占有轨道电子云主要来自C60的贡献,而最高占有轨道的电子云主要集中在TTF上.更多还原

【Abstract】 The electronic spectroscopic properties and second-order NLO coefficient β were obtained by using the approach of ZINDO/S single exited configuration interaction(SCI) based on the AM1 geometries of a series of the N-methyl-pyrrolidinofullerene /tetrathiafulvalenyl(C60PY/TTF) and N-methyl-pyrrolidinofullerene bis(ethylenedithio)-tetrathiafulvalene(C60PY/BEDT-TTF)dyads.The results suggested that the calculated electronic spectra the studied molecule were consistent well with those from the experiment.With the increase of the conjugation vinyl length,β values became large.And the orbital component was analyzed.It was found that the electron cloud on unoccupied frontier orbitals mainly came from the contribution of C60 fragment,while the electron cloud on occupied frontier orbitals concentrated at TTF fragment.更多还原