| 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 |
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| 引用本文： | 封继康,付伟,崔勐,苏忠民,任爱民.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[J].化学学报,2000,58(9):1112-1119. |
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| 作者姓名： | 封继康 付伟 崔勐 苏忠民 任爱民 |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金，29890210,29973010,29873016， |
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| 摘 要： | 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。
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| 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 |
| 修稿时间： | 2000年1月6日 |
Calculations on the electronic structure and nonlinear second-order susceptibility of C~6~0 pyrrolidine/ferrocene based donor-bridge- acceptor dyads |
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| FENG Ji-Kang,FU Wei,CUI Meng,SU Zhong-Min,REN Ai-min.Calculations on the electronic structure and nonlinear second-order susceptibility of C~6~0 pyrrolidine/ferrocene based donor-bridge- acceptor dyads[J].Acta Chimica Sinica,2000,58(9):1112-1119. |
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| Authors: | FENG Ji-Kang FU Wei CUI Meng SU Zhong-Min REN Ai-min |
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| Institution: | Jilin Univ, Inst Theoret Chem.Changchun(130023) |
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| Abstract: | 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. |
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| Keywords: | fulleropyrrolidine/ferrocene electronic structure nonlinear second - order optical susceptibility charge - transfer |
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