کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1181720 | 962980 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
3D-QSPR modeling and prediction of nonlinear optical responses of organic chromophores
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemometrics and Intelligent Laboratory Systems - Volume 87, Issue 2, 15 June 2007, Pages 275-280
Journal: Chemometrics and Intelligent Laboratory Systems - Volume 87, Issue 2, 15 June 2007, Pages 275-280
نویسندگان
Jie Xu, Biao Chen, Weilin Xu, Sanping Zhao, Changhai Yi, Weigang Cui,