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Mechanisms That Interchange Axial and Equatorial Atoms in Fluxional Processes: Illustration of the Berry Pseudorotation, the Turnstile, and the Lever Mechanisms via Animation of Transition State Normal Vibrational Modes

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Marion E. Cass

Department of Chemistry, Carleton College, Northfield, MN 55057

King Kuok Hii and Henry S. Rzepa

Department of Chemistry, Imperial College London, London SW7 A2Z, UK

J. Chem. Educ., 2006, 83 (2), p 336

DOI: 10.1021/ed083p336.2

Publication Date (Web): February 1, 2006

Section:

History, Education, and Documentation

Abstract

Teaching the Berry pseudorotation mechanism presents particular pedagogic problems due to both its dynamic and three dimensional character. The approach described here illustrates these processes using interactive animations embedded in a Web page.

Keywords (Audience):

First-Year Undergraduate / General

Keywords (Domain):

Inorganic Chemistry

Keywords (Feature):

JCE WebWare: Web-Based Learning Aids

Keywords (Pedagogy):

Internet / Web-Based Learning

Keywords (Subject):

Computational Chemistry

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Citing Articles

Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.

This article has been cited by 3 ACS Journal articles (3 most recent appear below).

TiCl₄-Promoted Baylis−Hillman Reaction: Mechanistic Rationale toward Product Distribution and Stereoselectivity
Chandan Patel and Raghavan B. Sunoj
The Journal of Organic Chemistry2010 75 (2), 359-367
- TiCl₄-Promoted Baylis−Hillman Reaction: Mechanistic Rationale toward Product Distribution and Stereoselectivity
  Chandan Patel and Raghavan B. Sunoj
  The Journal of Organic Chemistry2010 75 (2), 359-367
  The mechanism of TiCl4-promoted Baylis−Hillman reaction between methyl vinyl ketone (MVK) and acetaldehyde, in the absence of any base, is studied using the mPW1K density functional theory. The study focuses on several mechanistic intricacies as well as ...
  Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
In Search of the Bailar and Rây−Dutt Twist Mechanisms That Racemize Chiral Trischelates: A Computational Study of Sc^III, Ti^IV, Co^III, Zn^II, Ga^III, and Ge^IV Complexes of a Ligand Analogue of Acetylacetonate
Henry S. Rzepa and Marion E. Cass
Inorganic Chemistry2007 46 (19), 8024-8031
- In Search of the Bailar and Rây−Dutt Twist Mechanisms That Racemize Chiral Trischelates: A Computational Study of Sc^III, Ti^IV, Co^III, Zn^II, Ga^III, and Ge^IV Complexes of a Ligand Analogue of Acetylacetonate
  Henry S. Rzepa and Marion E. Cass
  Inorganic Chemistry2007 46 (19), 8024-8031
  A density functional theory investigation of the mechanism for nondissociative ligand exchange in metal trischelates shows that both Bailar and RyDutt processes can coexist and that the latter is slightly favored when the ligand is the demethylated ...
  Abstract | Full Text HTML | Hi-Res PDF
A Computational Study of the Nondissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules
Henry S. Rzepa and Marion E. Cass
Inorganic Chemistry2006 45 (10), 3958-3963
- A Computational Study of the Nondissociative Mechanisms that Interchange Apical and Equatorial Atoms in Square Pyramidal Molecules
  Henry S. Rzepa and Marion E. Cass
  Inorganic Chemistry2006 45 (10), 3958-3963
  Nondissociative apical/equatorial atom exchange for square pyramidal AEX5 species can proceed via a hemidirected geometry with Cs symmetry or a holodirected geometry with C2v symmetry.
  Abstract | Full Text HTML | Hi-Res PDF

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Mechanisms That Interchange Axial and Equatorial Atoms in Fluxional Processes: Illustration of the Berry Pseudorotation, the Turnstile, and the Lever Mechanisms via Animation of Transition State Normal Vibrational Modes