Conformational equilibria and cyclodextrin inclusion complexes. Computational study by force field calculations (MM3(92))

Xavier Sánchez-Ruiz, Mar Ramos, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

20 Citations (Scopus)

Abstract

The effect of cyclodextrin (α-, β-, and γ-CD) inclusion complex formation on the conformational equilibria of simple aliphatic and alicyclic hydrocarbons (C4H10,C5H12, C6H12, and C7H14) was studied by means of empirical force field calculations applying the MM3 force field. Conformational equilibria were slightly modified in most of the cases studied, but no theoretical evidence for the experimental determination of such changes was obtained. The generally accepted assumption of complexing the most stable conformer is supported by computations.
Original languageEnglish
Pages (from-to)93-101
JournalJournal of Molecular Structure
Volume442
Issue number1-3
DOIs
Publication statusPublished - 3 Feb 1998

Keywords

  • Conformational equilibria
  • Cyclodextrins
  • Force field calculations
  • Inclusion complexes
  • Molecular mechanics

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