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. shu

Calculations of Hyperpolarizabilities for Para-disubstituted Benzenes with the QSPR

Department of Chemistry, South China Normal University, Guangzhou 510631

Received Date: 20 May 2003

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 β_cal2 calculated by this model accorded better with the experimental values (β_expt) compared with the β_cal1 calculated at the CPHF/6-31G*//HF/STO-3G level of theory, especially when β was big.
- QSPR,
- hyperpolarizabilities,
- para-disubstituted benzenes,
- nonlinear optical properties
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