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Potential Energy Surfaces for Metal-Assisted Chemical Reactions

  1. Tiziana Marino,
  2. Maria del Carmen Michelini,
  3. Nino Russo,
  4. Emilia Sicilia,
  5. Marirosa Toscano

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0399

Encyclopedia of Inorganic and Bioinorganic Chemistry

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. .

Author Information

  1. Università della Calabria, Rende, Italy

Publication History

  1. Published Online: 15 DEC 2011

Abstract

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.

Keywords:

  • PES;
  • DFT;
  • transition-metal cations;
  • actinides;
  • monoxide cations;
  • enzymes