Structures and Electronic Spectroscopy of Rhodium-Based Complexes: a Theoretical Study on Promising Optical Materials

Abstract:

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A series of rhodium-based complexes were explored theoretically to understand their application in optical materials and potential photocatalytic activity. Better structural description of [RhAu(CNH)2(PH2CH2PH2)2]2+ (1) were achieved with the ab initio MP2, XαVWN, and SVWN methods. To fine-tune the electronic spectroscopy, two analogues of 1 were taken into account by varying its Au metal center and bridging bidentate ligand. The experimental spectra were well reproduced by our TD-DFT calculations. It was shown that the lowest-energy absorption of homobimetallic Rh-Rh complex occurs in lower-energy region than those of heterobimetallic Rh-Au complexes.

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Periodical:

Advanced Materials Research (Volumes 284-286)

Main Theme:

Edited by:

Xiaoming Sang, Pengcheng Wang, Liqun Ai, Yungang Li and Jinglong Bu

Pages:

2288-2291

DOI:

10.4028/www.scientific.net/AMR.284-286.2288

Citation:

Y. R. Guo and Q. J. Pan, "Structures and Electronic Spectroscopy of Rhodium-Based Complexes: a Theoretical Study on Promising Optical Materials", Advanced Materials Research, Vols. 284-286, pp. 2288-2291, 2011

Online since:

July 2011

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$35.00

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