Molecular mechanics calculations on the differentiation of diastereomeric complexes of cis-decalin with β-cyclodextrin

Frédéric Fotiadu, Mohamed Fathallah, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

29 Citations (Scopus)

Abstract

Molecular mechanics calculations with the latest available version of Allinger's MM2 force field (MM2(91)) on the diastereomeric complexes of both enantiomeric conformations of cis-decalin with β-cyclodextrin show a small preference (1.67 kJ mol-1) for one of them, in agreement with the available13C-NMR results. Calculations were found to be sensitive to the procedure used. © 1993 Kluwer Academic Publishers.
Original languageEnglish
Pages (from-to)55-62
JournalJournal of Inclusion Phenomena and Molecular Recognition in Chemistry
Volume16
Issue number1
DOIs
Publication statusPublished - 1 Mar 1993

Keywords

  • β-Cyclodextrin
  • decalin
  • inclusion compounds
  • molecular mechanics

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