کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416302 | 1506888 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on metal-metal interaction and luminescence of a dinuclear [AuS2PH2]2 complex
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The ground- and excited-state structures of [AuS2PH2]2 are optimized by the MP2 and CIS methods, respectively. The calculated Au-Au distances of [AuS2PH2]2 indicate the presence of metallophilic attraction between the two Au atoms, which is weak in the ground state structure (Au-Au distance: 3.073Â Ã
) but greatly enhanced in the lowest-energy triplet excited-state structure (Au-Au distance: 2.716Â Ã
). On the basis of the MP2- and CIS-optimized structures, the TD-DFT method is employed to calculate the spectra of [AuS2PH2]2 and the results show that [AuS2PH2]2 possesses the 1,3[dÏâ(Au)sÏ(Au)] lowest-energy excited states. In the luminescence, the Au-Au interaction plays a key role and the strong Au-Au interaction can result in a red shift to the visible region.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 1-5
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 1-5
نویسندگان
Yu-Qiu Jiao, Gui-Wu Lu, Kun Zhao, Yu Chen, Jian-Hui Lan, Chang-Jin Shao, Ai-Jun Wang, Peng Zhang, Wan-Song Zhang, Guang-Gang Zhou, Zhen-Qing Yang, Min Wang,