A preliminary study of host-guest interactions in polymeric clathrates - An Ab initio study of the model complexes benzene/X2 (X = F, Cl, Br, I)

Giuseppe Milano, Gaetano Guerra, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

A systematic ab initio investigation of the complexes benzene/halogen molecules is presented. For the whole halogen series, the T-shaped geometry is clearly favored relative to the sandwich geometry. This preference is rationalized in terms of the electrostatic fields generated by the interacting molcules. Higher binding energies have been calculated on going from /F2 to /I2 molecular complexes.

Original languageEnglish (US)
Pages (from-to)1513-1517
Number of pages5
JournalEuropean Journal of Inorganic Chemistry
Issue number10
DOIs
StatePublished - Oct 1998

Keywords

  • Ab initio calculations
  • Arene complexes
  • Host-guest chemistry
  • Polymeric clathrates

ASJC Scopus subject areas

  • Inorganic Chemistry

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