Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1181720 | Chemometrics and Intelligent Laboratory Systems | 2007 | 6 Pages |
Abstract
The three-dimensional quantitative structure-property relationships (3D-QSPR) were studied between descriptors representing the molecular structures and the nonlinear optical responses of organic chromopores, second and third harmonics (β and γ). Two five-descriptor models were established to model and predict β and γ with R of 0.943 and 0.963, respectively. The stabilities of the proposed models were validated using leave-one-out cross-validation and randomization experiments. The descriptors involved in these models were calculated alone from the chemical structures of chromophores.
Related Topics
Physical Sciences and Engineering
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Authors
Jie Xu, Biao Chen, Weilin Xu, Sanping Zhao, Changhai Yi, Weigang Cui,