کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417464 | 1506931 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the electronic structures and absorption spectra of substituted benzenes with one- and two-dimensional charge transfer character
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structures and absorption spectra of one- and two-dimensional charge transfer (CT) molecules based on para-nitroaniline (pNA) and 1,3-diamino-4,6-dinitro- benzene (DADB) have been studied theoretically via semi-empirical and ab initio methods. It is found that the behaviors of optical absorption are strongly influenced by the dimension of CT. Different from the well-known one-dimensional CT molecule of pNA, which shows one intense absorption related to the Ï â Ï* CT transition, two-dimensional CT molecule of DADB exhibits more absorption peaks associated with various low-lying CT transitions in near ultraviolet range. In addition, the relative orientations of transition dipole moment and ground state dipole moment in one- and two-dimensional charge transfer molecules were also discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 870, Issues 1â3, 15 December 2008, Pages 49-52
Journal: Journal of Molecular Structure: THEOCHEM - Volume 870, Issues 1â3, 15 December 2008, Pages 49-52
نویسندگان
Hai-Peng Li, Kui Han, Cai-Yun Wang, Xiao-Peng Shen, Hong-Tao Wang, Gang Tang,