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Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands

Paper ID Volume ID Publish Year Pages File Format Full-Text
28408 44074 2007 6 PDF Available
Title
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
Abstract

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.

Keywords
Palladium(II) complexes; Spectroscopic properties; Excited state
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Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
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Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 188, Issues 2–3, 20 May 2007, Pages 287–292
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
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Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
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