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J Am Chem Soc. 2004 Feb 18;126(6):1755-63.

Minimal distortion pathways in polyhedral rearrangements.

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  • 1Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain.

Abstract

A definition of minimum distortion paths between two polyhedra in terms of continuous shape measures (CShM) is presented. A general analytical expression deduced for such pathways makes use of one parameter, the minimum distortion constant, that can be easily obtained through the CShM methodology and is herein tabulated for pairs of polyhedra having four to eight vertexes. The work presented here also allows us to obtain representative model molecular structures along the interconversion pathways. Several commonly used polytopal rearrangement pathways are shown to be in fact minimum distortion pathways: the spread path leading from the tetrahedron to the square, the Berry pseudorotation that interconverts a square pyramid and a trigonal bipyramid, and the Bailar twist for the interconversion of the octahedron and the trigonal prism. Examples of applications to the analysis of the stereochemistries of several families of metal complexes are presented.

PMID:
14871107
[PubMed]
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