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

Abstract:

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.

• Periodical: Advanced Materials Research (Volumes 284-286)
• Pages: 2288-2291
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.284-286.2288
• Online since: July 2011
• Authors: Yuan Ru Guo, Qing Jiang Pan
• Keywords: Electronic Spectroscopy, Rhodium-Based Optical Materials, TD-DFT Calculations

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