Cyclodextrin Inclusion Complexes. MM2 Calculations Reproducing Bimodal Inclusions

Mohammed Fathallah, Frédéric Fotiadu, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

60 Citations (Scopus)

Abstract

MM2 calculations correctly reproduce both the X-ray geometry of γ-cyclodextrin and its ability to distinguish between various alkyl substituents on a substrate, leading to different host-guest complexes. The theoretical results show a clear correlation with experiments. Solvent effects seem to be unimportant for the complexation preference within a series of compounds. The inclusion process is mainly, but not exclusively, controlled by van der Waals attractions. © 1994, American Chemical Society. All rights reserved.
Original languageEnglish
Pages (from-to)1288-1293
JournalJournal of Organic Chemistry
Volume59
Issue number6
DOIs
Publication statusPublished - 1 Mar 1994

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