| Semiempirical prediction of the hyperpolarizabilities for cyanovinyl-substituted donor-acceptor molecules |
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| 作者姓名： | ZHAO Cun-Yuan ZHANG Yong FANG Wei-Hai YOU Xiao-ZengCoordination Chemistry Institute the State Key Laboratory of Coordination Chemistry Nanjing University Center for Advanced Studies in Science and Technology of Microstructures Nanjing Jiangsu China |
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| 作者单位： | ZHAO，Cun-Yuan ZHANG，Yong FANG，Wei-Hai YOU，Xiao-ZengCoordination Chemistry Institute，the State Key Laboratory of Coordination Chemistry，Nanjing University，Center for Advanced Studies in Science and Technology of Microstructures，Nanjing，Jiangsu 210093，China |
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| 基金项目： | Project supported by the State Science and Technology Commission and the National Natural Science Foundation of China. |
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| 摘 要： | We present here a systematically theoretical study on the nonlinearities and their structure-property relationship of cyanovinyl-substituted donor-acceptor molecules by virtue of semiem-pirical PM3/AM1-FF approach.Good consistency between measured and calculated hyperpolarizabil-ities is obtained.Results show that conformation has a significant effect on hyperpolarizabilities.The torsion angle change between two conjugated parts of the molecular systems can substantially alter the nonlinearities.The total amount of charge transfer difference from donor to acceptor has been introduced to understand the microscopic nature of the nonlinear optical properties for the title molecules.General guidelines may be sought out in the search of molecules with large values of β Some molecules with large molecular hyperpolarizabilities can be predicted by the optimization for the longer π-electron systems with both acceptor and donor groups.
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Semiempirical prediction of the hyperpolarizabilities for cyanovinyl-substituted donor-acceptor molecules |
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| ZHAO,Cun-Yuan ZHANG,Yong FANG,Wei-Hai YOU,Xiao-ZengCoordination Chemistry Institute,the State Key Laboratory of Coordination Chemistry,Nanjing University,Center for Advanced Studies in Science and Technology of Microstructures,Nanjing,Jiangsu ,China.Semiempirical prediction of the hyperpolarizabilities for cyanovinyl-substituted donor-acceptor molecules[J].Chinese Journal of Chemistry,1996,14(5):393-398. |
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| Authors: | ZHAO Cun-Yuan ZHANG Yong FANG Wei-Hai YOU Xiao-ZengCoordination Chemistry Institute the State Key Laboratory of Coordination Chemistry Nanjing University Center for Advanced Studies in Science and Technology of Microstructures Nanjing Jiangsu China |
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| Institution: | ZHAO,Cun-Yuan ZHANG,Yong FANG,Wei-Hai YOU,Xiao-ZengCoordination Chemistry Institute,the State Key Laboratory of Coordination Chemistry,Nanjing University,Center for Advanced Studies in Science and Technology of Microstructures,Nanjing,Jiangsu 210093,China |
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| Abstract: | We present here a systematically theoretical study on the nonlinearities and their structure-property relationship of cyanovinyl-substituted donor-acceptor molecules by virtue of semiempirical PM3/AM1-FF approach. Good consistency between measured and calculated hyperpolarizabilities is obtained. Results show that conformation has a significant effect on hyperpolarizabilities. The torsion angle change between two conjugated parts of the molecular systems can substantially alter the nonlinearities. The total amount of charge transfer difference from donor to acceptor has been introduced to understand the microscopic nature of the nonlinear optical properties for the title molecules. General guidelines may be sought out in the search of molecules with large values of β. Some molecules with large molecular hyperpolarizabilities can be predicted by the optimization for the longer δ-electron systems with both acceptor and donor groups. |
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| Keywords: | Nonlinear optics hyperpolarizabilities PM3 method cyanovinyl-substituted molecules |
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