Correlation diagram approach as a tool for interpreting chemistry: an introductory overview

Abstract In the frameworks of both molecular orbital (MO) and valence bond (VB) theories, the correlation diagram approach aids understanding of a wide range of chemical phenomena. MO‐based correlation diagrams are based upon one‐electron MOs or electronic configuration functions and have been broadly applied to both thermal and photochemical reactions. VB‐based correlation diagrams utilize VB structures to express diabatic states and are especially powerful in analyzing chemical bonding and chemical reactivity. These approaches help us to understand the electronic behavior of molecules and fill the gap between intricate wave functions and the chemists' viewpoint. This paper provides an introductory overview of the correlation diagram approach, with a greater emphasis placed on VB state correlation diagrams. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 337–349 DOI: 10.1002/wcms.20 This article is categorized under: Structure and Mechanism > Molecular Structures