کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
28408 | 44074 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands](/preview/png/28408.png)
چکیده انگلیسی
The structures of trans-[Pd2X4(PH2CH2PH2)2] (X = Cl (1), Br (2) and I (4)) and [Pd2(μ-I)2I2(PH2CH2PH2)2] (3) in the ground and excited states were optimized by the MP2 and unrestricted MP2 methods. It is shown that upon excitation the Pd–Pd distances shorten ca. 0.40 Å for 1, 2 and 4 but lengthen ca. 0.10 Å for 3. This is rationalized by their electronic structures in the excited states and spectroscopic calculations. On the basis of such structures, we predict the absorption and emission spectra of 1–3 in the CHCl3 solution at the time-dependent density functional theory (TD-DFT) level. Experimental absorption spectra are well reproduced by theoretically simulated spectra.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 188, Issues 2–3, 20 May 2007, Pages 287–292
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 188, Issues 2–3, 20 May 2007, Pages 287–292
نویسندگان
Qing-Jiang Pan, Xin Zhou, Hong-Xing Zhang, Hong-Gang Fu,