کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416307 | 1506888 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the nonlinear optical properties of donor/acceptor-functionalized trigonal dehydrobenzoannulenes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study on the nonlinear optical properties of donor/acceptor-functionalized trigonal dehydrobenzoannulenes Theoretical study on the nonlinear optical properties of donor/acceptor-functionalized trigonal dehydrobenzoannulenes](/preview/png/5416307.png)
چکیده انگلیسی
The first hyperpolarizabilities β and ultraviolet spectra of two-dimensional charge transfer (2DCT) donor/acceptor-functionalized trigonal dehydrobenzoannulenes (compounds 2-7) have been calculated by using ab initio quantum chemistry methods. It is found that these multiple substituted chromophores possess large β values, where both diagonal and off-diagonal terms play important roles in β. This is different from the typical one-dimensional charge transfer (1DCT) compounds, where β is dominated by the diagonal terms. It is worth noting that a good nonlinearity-transparency trade-off is achieved for compounds 2-7 which exhibit larger β values coupled with enhanced transparency in the visible region. Moreover, the contributions of dipolar components to β are larger than that of octupolar components for compounds 2-7.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 31-35
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 31-35
نویسندگان
Ming-Xue Li, Kui Han, Hai-Peng Li, Yang Ge, Qiong-Hua Wu, Gang Tang, Yu-xi Wu,