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  Home > JCE Print > Journal of Chemical Education > Issues > 2001  > June  >
Information • Textbooks • Media • Resources
Molecular Modeling Exercises and Experiments
Mechanisms of Pentacoordinate Pseudorotation. A Molecular Modeling Study of PF5
Craig D. Montgomery
Department of Chemistry, Trinity Western University, Langley, BC V2Y 1Y1, Canada
Cover
June 2001
Vol. 78 No. 6
p. 844
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.
Supplement
HyperChem data files are available.
*  Contents F4a90705.hin, F4b90705.hin, F4c90705.hin, F4d90705.hin, F4e90705.hin (HyperChem)
*  Download
JCE2001p0844W.sit

JCE2001p0844W.zip
More Information
*  Citation
 Montgomery, Craig D. J. Chem. Educ. 2001 78 844.
*  Keywords
 Computational Chemistry; Mechanisms; Molecular Modeling / Dynamics; Stereochemistry; Inorganic Chemistry
*  History
 Created:
Last Updated:		 May 8, 2001
August 31, 2005
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