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

Gregori Ujaque, Feliu Maseras, Odile Eisenstein

Research output: Contribution to journalArticleResearchpeer-review

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 languageEnglish
Pages (from-to)146-150
JournalTheoretical Chemistry Accounts
Volume96
Issue number3
DOIs
Publication statusPublished - 1 Jan 1997

Keywords

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

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