引用本文:
Xian Dong ZENG, Xuan XU, Bing Feng WANG, Bing Can WANG. Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR[J]. Chinese Chemical Letters,
2004, 15(6): 753-756.
Citation: Xian Dong ZENG, Xuan XU, Bing Feng WANG, Bing Can WANG. Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR[J]. Chinese Chemical Letters, 2004, 15(6): 753-756.
Citation: Xian Dong ZENG, Xuan XU, Bing Feng WANG, Bing Can WANG. Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR[J]. Chinese Chemical Letters, 2004, 15(6): 753-756.
Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR
摘要:
A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) of para-disubstituted benzenes with the nonlinear optical properties, and the βcal2 calculated by this model accorded better with the experimental values (βexpt) compared with the βcal1 calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially when β was big.
English
Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR
Abstract:
A quantitative structure-property relationship (QSPR) was made for the prediction of the hyperpolarizabilities(β) of para-disubstituted benzenes with the nonlinear optical properties, and the βcal2 calculated by this model accorded better with the experimental values (βexpt) compared with the βcal1 calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially when β was big.
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Key words:
- QSPR
- / hyperpolarizabilities
- / para-disubstituted benzenes
- / nonlinear optical properties
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