| Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR |
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| 作者姓名： | XianDongZENG XuanXU BingFengWANG BingCanWANG |
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| 作者单位： | DepartmentofChemistry,SouthChinaNormalUniversity,Guangzhou510631 |
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| 摘 要： | A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) ofpara-disubstituted benzenes with the nonlinear optical properties, and the βcal2 calculated by this model accorded better with the experimental values (βexpt) compared with theβcal1 calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially whenβ was big.
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| 关 键 词： | 构效关系 QSPR 非线性光学物质 超极化度 双取代苯 |
Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR |
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| XianDongZENG XuanXU BingFengWANG BingCanWANG.Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR[J].Chinese Chemical Letters,2004,15(6):753-756. |
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| Authors: | Xian Dong ZENG Xuan XU Bing Feng WANG Bing Can WANG |
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| Institution: | Xian Dong ZENG,Xuan XU,Bing Feng WANG,Bing Can WANG Department of Chemistry,South China Normal University,Guangzhou 510631 |
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| Abstract: | |
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| Keywords: | QSPR hyperpolarizabilities para-disubstituted benzenes nonlinear optical properties |
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