Lawrence S. Bartell: biographical notes

Kuczkowski, Robert L.

doi:10.1016/s0022-2860(99)00037-x

Cited by 2 publications

(1 citation statement)

References 262 publications

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“…The IF 7 molecule is one of the most investigated prototypes of a heptacoordinated molecule, and its fluxionality was first reported by Bartell and co-workers in the 1970s. ,, With its pentagonal bipyramidal molecular geometry in D 5 h symmetry, the equatorial fluorine atoms can undergo a dynamic puckering motion inducing an axial bending leading to a pseudorotation path via a C 2 v transition state. This polytopal rearrangement process was coined the Bartell mechanism for the first time by Minyaev and co-workers in 1994 .…”

Section: Resultsmentioning

confidence: 99%

Describing Polytopal Rearrangements of Fluxional Molecules with Curvilinear Coordinates Derived from Normal Vibrational Modes: A Conceptual Extension of Cremer–Pople Puckering Coordinates

Zou

Tao

Kraka

2020

J. Chem. Theory Comput.

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In this work a new curvilinear coordinate system is presented for the comprehensive description of polytopal rearrangements of N-coordinate compounds (N = 4–7) and systems containing an N-coordinate subunit. It is based on normal vibrational modes and a natural extension of the Cremer–Pople puckering coordinates (J. Am. Chem. Soc.1975971354) together with the Zou–Izotov–Cremer deformation coordinates (J. Phys. Chem. A20111158731) for ring structures to N-coordinate systems. We demonstrate that the new curvilinear coordinates are ideal reaction coordinates describing fluxional rearrangement pathways by revisiting the Berry pseudorotation and the lever mechanism in sulfur tetrafluoride, the Berry pseudorotation and two Muetterties’ mechanisms in pentavalent compounds, the chimeric pseudorotation in iodine pentafluoride, Bailar and Ray-Dutt twists in hexacoordinate tris-chelates as well as the Bartell mechanism in iodine heptafluoride. The results of our study reveal that this dedicated curvilinear coordinate system can be applied to most coordination compounds opening new ways for the systematic modeling of fluxional processes.

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