Cyclodextrin Inclusion Complexes. Molecular Mechanics Calculations on the Modification of π-Face Selectivity

Antonio Entrena, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

23 Citations (Scopus)

Abstract

A theoretical model (considering bimodal inclusions) for the complexation of β-cyclodextrin and several 5-substituted 2-adamantanones is discussed. The change in the π-facial selectivity observed in their photochemical reactions with fumaronitrile was properly reproduced by either the original or the MacroModel version of MM3 force field.
Original languageEnglish
Pages (from-to)5923-5927
JournalJournal of Organic Chemistry
Volume62
Issue number17
DOIs
Publication statusPublished - 1 Dec 1997

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