Ab initio and molecular mechanics study of conformational selectivity of chlorinated compounds adsorbed in the clathrate phase of syndiotactic polystyrene. The role of electrostatic host-guest interactions

Giuseppe Milano*, Gaetano Guerra, Luigi Cavallo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

A computational study of the conformational selectivity of some chlorinated compounds adsorbed in polymeric clathrates of syndiotactic polystyrene is presented. Ab initio investigation of the model complex benzene/CH3Cl gives information about the role of electrostatic interactions in determining the favored molecular orientations. The changes of conformational equilibria of some chlorinated compounds upon clathration have been rationalized by a molecular mechanics approach. This shed light on the nature of the host-guest interactions: although van der Waals interactions are most relevant for the sorption process, the observed conformations are essentially associated with electrostatic interactions of the guest conformers with a substantially quadrupolar electrostatic field of the crystalline cavity.

Original languageEnglish (US)
Pages (from-to)349-354
Number of pages6
JournalMacromolecular Theory and Simulations
Volume10
Issue number4
DOIs
StatePublished - May 16 2001

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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