Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance

Gregori Ujaque; Feliu Maseras; Odile Eisenstein

doi:10.1007/s002140050216

Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance

Gregori Ujaque, Feliu Maseras, Odile Eisenstein

Department of Chemistry

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31 Citations (Scopus)

Abstract

The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mechanics van der Waals radii for halogen elements. A simple procedure is proposed for the calculation of corrected van der Waals radii, and the application of the corrected radius for chloride is shown to improve substantially the results for the systems under test.

Original language	English
Pages (from-to)	146-150
Journal	Theoretical Chemistry Accounts
Volume	96
Issue number	3
DOIs	https://doi.org/10.1007/s002140050216
Publication status	Published - 1 Jan 1997

Keywords

Integrated molecular orbital molecular mechanics
Organic and inorganic halogen atoms
Van der Waals radii

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10.1007/s002140050216

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title = "Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance",

abstract = "The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mechanics van der Waals radii for halogen elements. A simple procedure is proposed for the calculation of corrected van der Waals radii, and the application of the corrected radius for chloride is shown to improve substantially the results for the systems under test.",

keywords = "Integrated molecular orbital molecular mechanics, Organic and inorganic halogen atoms, Van der Waals radii",

author = "Gregori Ujaque and Feliu Maseras and Odile Eisenstein",

year = "1997",

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T1 - Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance

AU - Ujaque, Gregori

AU - Maseras, Feliu

AU - Eisenstein, Odile

PY - 1997/1/1

Y1 - 1997/1/1

N2 - The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mechanics van der Waals radii for halogen elements. A simple procedure is proposed for the calculation of corrected van der Waals radii, and the application of the corrected radius for chloride is shown to improve substantially the results for the systems under test.

AB - The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mechanics van der Waals radii for halogen elements. A simple procedure is proposed for the calculation of corrected van der Waals radii, and the application of the corrected radius for chloride is shown to improve substantially the results for the systems under test.

KW - Integrated molecular orbital molecular mechanics

KW - Organic and inorganic halogen atoms

KW - Van der Waals radii

U2 - 10.1007/s002140050216

DO - 10.1007/s002140050216

M3 - Article

VL - 96

SP - 146

EP - 150

IS - 3

ER -

Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance

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