Potential Energy Surfaces for Metal-Assisted Chemical Reactions
Published Online: 15 DEC 2011
Copyright © 2011 John Wiley & Sons, Ltd. All rights reserved.
Encyclopedia of Inorganic and Bioinorganic Chemistry
How to Cite
Marino, T., del Carmen Michelini, M., Russo, N., Sicilia, E. and Toscano, M. 2011. Potential Energy Surfaces for Metal-Assisted Chemical Reactions. Encyclopedia of Inorganic and Bioinorganic Chemistry. .
- Published Online: 15 DEC 2011
The potential energy surfaces for a series of metal-assisted reactions have been investigated in the framework of density functional theory (DFT). The reported examples are representative of the difficulties encountered in the construction of reliable potential energy surfaces (PESs) when metal-containing systems are involved. The results contribute to the elucidation of the elementary mechanisms underlying the activation processes of prototypical bonds in gas phase and in enzymatic environment.
- transition-metal cations;
- monoxide cations;