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Mechanisms of Pentacoordinate Pseudorotation. A Molecular Modeling Study of PF5

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Craig D. Montgomery

Department of Chemistry, Trinity Western University, Langley, BC V2Y 1Y1, Canada

J. Chem. Educ., 2001, 78 (6), p 844

DOI: 10.1021/ed078p844

Publication Date (Web): June 1, 2001

Section:

History, Education, and Documentation

Abstract

This exercise in molecular modeling allows students to compare the two commonly suggested mechanisms for pseudorotation in pentacoordinate compounds--the Berry and turnstile mechanisms. The evidence from single-point energies, vibrational calculations, and transition-state searching favors the Berry mechanism in the case of PF₅.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Inorganic Chemistry

Keywords (Feature):

Molecular Modeling Exercises and Experiments

Keywords (Subject):

Computational Chemistry

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