The lego way: Curve crossing diagrams as general models in physical organic chemistry

Sason S. Shaik*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

The whole may be understood by its reconstruction from building block components: this is a LEGO principle. A curve crossing diagram is a model for the reconstruction of energy profiles from Valence Bond (VB) building blocks, and may be considered as the quantum chemical analog of Robinson's curved arrow mnemonic. There are two archetypal diagrams which describe chemical transformations: (a) a two-curve diagram in which the spine is the crossing of the two spin-paired covalent forms of the bonds which interchange during the transformation, and (b) a three-curve diagram in which the principal curves (in (a)) are horizontally crossed by an intermediate curve. The two archetypal diagrams constitute a unifying framework for conceptualization and prediction of reactivity patterns, reaction mechanisms and structural trends related to “hypervalencyM and “hypercoordination Examples are discussed.

Original languageEnglish
Pages (from-to)195-204
Number of pages10
JournalPure and Applied Chemistry
Volume63
Issue number2
DOIs
StatePublished - 1 Jan 1991
Externally publishedYes

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