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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (9): 1112-1119. 上一篇    下一篇

研究论文

给体-桥-受体型系列C~6~0吡咯/二茂铁的电子结构及 二阶非线性光学性质的理 论研究

封继康;付伟;崔勐;苏忠民;任爱民   

  1. 吉林大学理论化学研究所.长春(130023);吉林大学理论化学国家重点实验室
  • 发布日期:2000-09-15

Calculations on the electronic structure and nonlinear second-order susceptibility of C~6~0 pyrrolidine/ferrocene based donor-bridge- acceptor dyads

Feng Jikang;Fu Wei;Cui Meng;Su Zhongmin;Ren Aimin   

  1. Jilin Univ, Inst Theoret Chem.Changchun(130023)
  • Published:2000-09-15

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用INDO/2和INDO/CI方法，计算了系列给体-桥-受体(D-B-A)型C~6~0吡咯/二茂铁(C~6~0PY/Fc)的结构和电子光谱，计算结果和实验结果一致，在正确的光谱基础上，用INDO/CI-SOS公式计算了该系列分子的二阶非线性光学系数β~i~j~k，β~μ。考察了分子电子结构对β~μ影响的微观本质。

关键词: 富勒烯, 吡咯, 二茂铁, 电子结构, 非线性光学, 光学性质, 电荷转移, 微分重叠间忽略近似

The structure and UV-vis spectra of a series of covalently linked C~6~0 Pyrrolidine/ferrocene(C~6~0Py/Fc) based Donor-Bridge-Acceptor(D- B-A) dyads were calculated using INDO/2 and INDO/CI methods. The calculated results are in good agreement with observasions. On the basis of the correct electromic spectra, calculations of the second- order susceptibilities β~i~j~k, β~μ of C~6~0PY/Fc were performed using the INDO/SCI method combined with a sum-over-state(SOS) expression. The micromechanism of the influence of the molecular electronic structures on β~μ was examined.

Key words: FULLERENES, PYRROLE, FERROCENE, ELECTRONIC STRUCTURE, NON LINEAR OPTICS, OPTICAL PROPERTIES, CHARGE TRANSFER, INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND

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