| 螺旋共轭化合物及其相对应的多烯及联苯连接化合物的结构、光谱和二阶非线性光学性质的比较研究 |
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| 引用本文： | 孙秀云,封继康,任爱民,孙家锺.螺旋共轭化合物及其相对应的多烯及联苯连接化合物的结构、光谱和二阶非线性光学性质的比较研究[J].高等学校化学学报,1999,20(2):2. |
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| 作者姓名： | 孙秀云 封继康 任爱民 孙家锺 |
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| 作者单位： | 吉林大学理论化学计算国家重点实验室,理论化学研究所,长春,130023 |
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| 基金项目： | 国家自然科学基金,国家教育委员会博士点基金 |
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| 摘 要： | 用ＡＭ１和ＩＮＤＯ／ＣＩ方法研究了螺旋共轭化合物Ⅰ的结构和电子光谱，并在此基础上，用完全态求和公式（ＳＯＳ，自编程序）计算了二阶非线性光学系数βμ．把结果与其对应的多烯及联苯连接的化合物Ⅱ和Ⅲ用同一方法计算得到的结果加以比较，发现螺旋共轭化合物Ⅰ的二阶非线性光学系数βμ虽然小于Ⅱ和Ⅲ，但其透明性均比化合物Ⅱ和Ⅲ好
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| 关 键 词： | 螺旋共轭化合物 电子光谱 二阶非线性光学系数βμ |
| 修稿时间： | 1998－03－24 |
Theoretical Study of the Structures, Spectra and Nonlinear Second-order Optical Properties of Spiroconjugated Compounds in Comparison with the Corresponding Polyenes- and Polyphenyls-linked Compounds |
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| SUN Xiu-Yun,FENG Ji-Kang,REN Ai-Min,SUN Chia-Chung.Theoretical Study of the Structures, Spectra and Nonlinear Second-order Optical Properties of Spiroconjugated Compounds in Comparison with the Corresponding Polyenes- and Polyphenyls-linked Compounds[J].Chemical Research In Chinese Universities,1999,20(2):2. |
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| Authors: | SUN Xiu-Yun FENG Ji-Kang REN Ai-Min SUN Chia-Chung |
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| Abstract: | Using the AM1 and INDO/CI methods, the structures and electronic spectra of
spiroconjugated compounds() have been studied. On the basis of the results above, according
to the sum\|over\|states(SOS) formula, the nonlinear second\|order optical susceptibilities have
been calculated. The results have been compared with those of the corresponding polyenes\|
and polyphenyls\|linked compounds() and () calculated by using the same methods. The
conclusion is that although the nonlinear second\|order optical susceptibilities \%\-\% of
spiroconjugated compounds() are less than those of and , the transparency is better than these
of and . \= |
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| Keywords: | Spiroconjugated compounds Electronic spectra Nonlinear second\|order optical susceptibility |
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