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

Antonio Entrena; Carlos Jaime

doi:10.1021/jo9614396

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

Antonio Entrena, Carlos Jaime

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-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 language	English
Pages (from-to)	5923-5927
Journal	Journal of Organic Chemistry
Volume	62
Issue number	17
DOIs	https://doi.org/10.1021/jo9614396
Publication status	Published - 1 Dec 1997

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title = "Cyclodextrin Inclusion Complexes. Molecular Mechanics Calculations on the Modification of π-Face Selectivity",

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.",

author = "Antonio Entrena and Carlos Jaime",

year = "1997",

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AU - Jaime, Carlos

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N2 - 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.

AB - 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.

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DO - 10.1021/jo9614396

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JO - Journal of Organic Chemistry

JF - Journal of Organic Chemistry

IS - 17

ER -

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

Abstract

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