A Computational Study of the Nondissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules.

Henry S. Rzepa*,a and Marion E. Cassb

aDepartment of Chemistry, Imperial College London, London SW7 2AZ UK
bDepartment of Chemistry, Carleton College, Northfield, MN 55057 USA
A contribution from the Department of Chemistry, Imperial College London, London SW7 2AZ UK

Supplemental Material

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Supp. pageContents
1 The Equilibrium Geometries for the AEX5 Molecules
ClF5, BrF5, IF5, ICl5, IBr5 and XeF5+
2 Transition State Geometries for the Fluxional Processes in AEX5 Molecules
Cs Transition States for BrF5, IF5 and XeF5+
C2v Transition States for ClF5 ICl5 and IBr5
3 Animation of the Nondissociative Apical/Equatorial Atom Exchange in ClF5
4 Animation of the Nondissociative Apical/Equatorial Atom Exchange in BrF5
5 Animation of the Nondissociative Apical/Equatorial Atom Exchange in IF5
6 Animation of the Nondissociative Apical/Equatorial Atom Exchange in ICl5
7 Animation of the Nondissociative Apical/Equatorial Atom Exchange in IBr5
8 Animation of the Nondissociative Apical/Equatorial Atom Exchange in XeF5+
9 For Comparison: Animation of the Nondissociative Apical/Equatorial Atom Exchange Mechanisms of PF5, ClF3 and SF4Cl2