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Molecular Mechanics Study of the Inclusion Complexes of Some 1,2,4-Oxadiazole Derivatives of 3,3′-Bis (1,2,4-Oxadiazol-5(4H)-one) with β-Cyclodextrin

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Abstract

Molecular mechanics calculations were employed to study the inclusion of some 1,2,4-oxadiazol derivatives in β-cyclodextrin in vacuum and in the presence of water as a solvent using MM + force field. The driving forces for complexation in both environments are dominated by nonbonded van der Waals host–guest interactions with little electrostatic contribution. Among 1,2,4-oxadiazole derivatives investigated in this work, 3,3´-bis(1,2,4-oxadiazol-5(4H)-one) (H2OD) forms the least stable 1:1 complex and the stability increases as the chain length increases.

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  1. Department of Chemistry, Al al-Bayt University, P.O. Box 130040, 25113, Mafraq, Jordan

    Khaldoun A. Al-Sou’od

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  1. Khaldoun A. Al-Sou’od
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Al-Sou’od, K.A. Molecular Mechanics Study of the Inclusion Complexes of Some 1,2,4-Oxadiazole Derivatives of 3,3′-Bis (1,2,4-Oxadiazol-5(4H)-one) with β-Cyclodextrin. J Incl Phenom Macrocycl Chem 54, 123–127 (2006). https://doi.org/10.1007/s10847-005-5237-z

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  • DOI: https://doi.org/10.1007/s10847-005-5237-z

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