β-cyclodextrin bimodal complexes with n-alkylbenzenes and n-alkylcyclohexanes a molecular mechanics study

Enric Cervelló, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

31 Citations (Scopus)

Abstract

The bimodal complexation of phenyl- and cyclohexyl-alkanes in β-cyclodextrin has been studied by means of molecular mechanics calculations using Allinger's MM3 force field. The host shows a computed preference for including the phenyl ring when alkyl chains contain less than five carbon atoms; the computed geometry always locates the phenyl ring at the primary hydroxyl group zone (narrower rim). In contrast, the cyclohexyl ring is computed to be either at the narrower or at the wider part of the host cavity. A good qualitative correlation between computed and experimental dissociation constants for related compounds have been obtained. © 1998 Elsevier Science B.V.
Original languageEnglish
Pages (from-to)195-201
JournalJournal of Molecular Structure: THEOCHEM
Volume428
Issue number1-3
DOIs
Publication statusPublished - 23 Mar 1998

Keywords

  • Bimodal inclusion
  • Cyclodextrins
  • Host/guest chemistry
  • Molecular mechanics
  • Supramolecular chemistry

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