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

Qing Liong Liu; Shu Wei Wang; Li Lv; Xiao Jing Wang

doi:10.4028/www.scientific.net/AMR.279.170

Paper Titles

Fabrication and Characteristics of Elliptical-Holes and near Elliptical Core Hexangular Lattice Photonic Crystal Fibers Based on Polymer
p.151

Alignment of Graphite Nanosheet Induced by Electic Field
p.157

Photoluminescence of ZnO Whiskers with Various Excitation Intensity at Room Temperature
p.161

Preconcentration and Separation Capabilities of Nano-Barium-Strontium Titanate Powder Coated by Dithizone for Trace Cobalt in Water
p.166

Investigation of Photo-Induced C-H Bond Activating by CpRh(CO)₂ Complex Using Density Functional Theory
p.170

Synthesis and Crystal Structure of [Zn(C₁₄H₁₂N₂)(HCO₂)₂]•2H₂O
p.174

Numerical Simulation of Thermoplastic Composite Material by ANSYS
p.181

Shape Control for Composite Structures of Photostrictive Actuators Using Topology Optimization Method
p.186

A Four-Node Hybrid-Trefftz Plane Elasticity Element with Fundamental Analytical Solutions
p.194

HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 279Investigation of Photo-Induced C-H Bond Activating...

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.

You might also be interested in these eBooks

Mechanics, Solid State and Engineering Materials

View Preview

Info:

Periodical:

Advanced Materials Research (Volume 279)

Pages:

170-173

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.279.170

Citation:

Cite this paper

Online since:

July 2011

Authors:

Qing Liong Liu, Shu Wei Wang, Li Lv, Xiao Jing Wang

Keywords:

C-H Bond Activating, CpRh(CO)₂, Excited State, Photochemical Behavior

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

Citation:

References

[1] W. Jones: Isotope Effects in C−H Bond Activation Reactions by Transition Metals. Acc. Chem. Res. 36, 2(2003), pp.140-146.

DOI: 10.1021/ar020148i

Google Scholar

[2] A. J. Lees: Quantitative photochemistry of organometallic complexes: insight to their photophysical and photoreactivity mechanisms. Coord. Chem. Rev. 211, 1(2001), pp.255-278.

DOI: 10.1016/s0010-8545(00)00283-6

Google Scholar

[3] A. J. Esswein, D. G. Nocera: Hydrogen Production by Molecular Photocatalysis. Chem. Rev. 38, 50(2007), pp.4022-4047.

DOI: 10.1021/cr050193e

Google Scholar

[4] N. Dunwoody, S. Sun, A. J. Lees: Quantitative Photochemistry and Mechanisms for a Series of Rhodium Dicarbonyl Derivatives. Inorg. Chem. 39, 20(2000), pp.4442-4451.

DOI: 10.1021/ic000395n

Google Scholar

[5] J. S. Bridgewater, T. L. Netzel, J. R. Schoonover, S. M. Massick, and P. C. Ford: Time-Resolved Optical and Infrared Spectral Studies of Intermediates Generated by Photolysis of trans-RhCl(CO)(PR3)2. Roles Played in the Photocatalytic Activation of Hydrocarbons. Inorg. Chem. 40, 7(2001), pp.1466-1476.

DOI: 10.1021/ic001298x

Google Scholar

[6] A. Vlcek, S. Zalis: Modeling of charge-transfer transitions and excited states in d6 transition metal complexes by DFT techniques. Coord. Chem. Rev. 251, 3-4(2007), pp.258-287.

DOI: 10.1016/j.ccr.2006.05.021

Google Scholar