Paper Title:
Investigation of Photo-Induced C-H Bond Activating by CpRh(CO)2 Complex Using Density Functional Theory
  Abstract

The charge transfer and structural distortions that occurred in the complex CpRh(CO)2 upon excitation with an light irradiation were studied by density functional theory (DFT). The calculations showed that the electrons transferred from Cp to CO ligands with the transition of CpRh(CO)2 from ground state to the first excited state. Accompanying with this transfer process, CpM(CO)2 became distorted and the linear bond of M-CO became bent upon excitation. The second excitation is the strongest excitation which is identified to be metal to ligand CO charge transfer (MLCT) excitations. We also found the lowest excited state has little effect for the M-CO bond photoactivation while the photodissociation of CO from CpM(CO)2 can be achieved in the second excited state.

  Info
Periodical
Chapter
I. Solid Materials
Edited by
Fei Hu and Beibei Wang
Pages
170-173
DOI
10.4028/www.scientific.net/AMR.279.170
Citation
Q. L. Liu, S. W. Wang, L. Lv, X. J. Wang, "Investigation of Photo-Induced C-H Bond Activating by CpRh(CO)2 Complex Using Density Functional Theory", Advanced Materials Research, Vol. 279, pp. 170-173, 2011
Online since
July 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Ling Zhu, Xue Qiang Cao, Dao Wu Yang
Abstract:Highly uniform and monodisperse comet-likeYF3:Eu3+ nanocrystals has been successfully prepared by a sonochemical method...
54
Authors: Ling He, Wei Min Sun, Yu Tian Ding, Yu Hua Wang
Optical/Electronic/Magnetic Materials
Abstract:A novel phosphor, Gd2MoB2O9:Eu3+ has been synthesized by solid-state reaction and its...
1327
Authors: Li Hua Wang
Chapter 5: Chemical System Engineering
Abstract:Using 5-bromosalicylaldehyde, 4, 4’-Diaminodiphenylamine and MgCl2•6H2O as starting materials, a new Mg (II) complex material was...
935
Authors: Xi Shi Tai
Chapter 2: Material Science and Manufacturing Technology
Abstract:Quinaldine acid Zn (II) complex material has been prepared in ethanol. The luminescent properties have been investigated in solid state and...
396
Authors: X.J. Wang, X.C. Zhou
Chapter 2: Advanced Material and Manufacturing Technologies
Abstract:A novel material synthesis technique, microwave process was investigated for the production of phosphor powders. In this study, we have...
106