TY - JOUR
T1 - The lego way
T2 - Curve crossing diagrams as general models in physical organic chemistry
AU - Shaik, Sason S.
PY - 1991/1/1
Y1 - 1991/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=4243065468&partnerID=8YFLogxK
U2 - 10.1351/pac199163020195
DO - 10.1351/pac199163020195
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AN - SCOPUS:4243065468
SN - 0033-4545
VL - 63
SP - 195
EP - 204
JO - Pure and Applied Chemistry
JF - Pure and Applied Chemistry
IS - 2
ER -