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How valence bond theory can help you understand your (bio)chemical reaction

Authors :
Etienne Derat
Avital Shurki
Shina Caroline Lynn Kamerlin
Alexandre Barrozo
Méthodes et Application en Chimie Organique (MACO)
Institut Parisien de Chimie Moléculaire (IPCM)
Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
European Research Council under the European Community's Seventh Framework Programme (FP7)/ERC [306474]
Swedish Research Council (VR)
Israel Science Foundation [1337/13]
CNRS
MENESR
Source :
Chemical Society Reviews, Chemical Society Reviews, 2015, 44 (5), pp.1037-1052. ⟨10.1039/c4cs00241e⟩, Chemical Society Reviews, Royal Society of Chemistry, 2015, 44 (5), pp.1037-1052. ⟨10.1039/c4cs00241e⟩
Publication Year :
2015
Publisher :
Uppsala universitet, Struktur- och molekylärbiologi, 2015.

Abstract

International audience; Almost a century has passed since valence bond (VB) theory was originally introduced to explain covalent bonding in the H-2 molecule within a quantum mechanical framework. The past century has seen constant improvements in this theory, with no less than two distinct Nobel prizes based on work that is essentially developments in VB theory. Additionally, ongoing advances in both methodology and computational power have greatly expanded the scope of problems that VB theory can address. In this Tutorial Review, we aim to give the reader a solid understanding of the foundations of modern VB theory, using a didactic example of a model S(N)2 reaction to illustrate its immediate applications. This will be complemented by examples of challenging problems that at present can only be efficiently addressed by VB-based approaches. Finally, the ongoing importance of VB theory is demonstrated. It is concluded that VB will continue to be a major driving force for chemistry in the century to come.

Details

Language :
English
ISSN :
03060012 and 14604744
Database :
OpenAIRE
Journal :
Chemical Society Reviews, Chemical Society Reviews, 2015, 44 (5), pp.1037-1052. ⟨10.1039/c4cs00241e⟩, Chemical Society Reviews, Royal Society of Chemistry, 2015, 44 (5), pp.1037-1052. ⟨10.1039/c4cs00241e⟩
Accession number :
edsair.doi.dedup.....943e604f08a3957ce5484fb3a1ea7e22