Structures of inclusion complexes of halogenbenzoic acids and α-cyclodextrin based on AM1 calculations

Martin Pumera, Lubomír Rulíšek

    Research output: Contribution to journalArticleResearchpeer-review

    18 Citations (Scopus)

    Abstract

    Semi-empirical quantum mechanics calculations using AM1 (Austin Method 1) were carried out for various host-guest combinations of α-cyclodextrin and mono-halogen benzoic acids. The energetically favorable inclusion structures were identified. The AM1 results show that α-cyclodextrin complexes with mono-halogen benzoic acid acids (where the halogen is chlorine, bromide, iodine) as guest compounds are more stable in the "head first" position than in the "tail-first" position for meta and para isomers while ortho mono-halogen benzoic acids complexes with α-cyclodextrin are more stable in "tail-first" position. The calculated structures were found to be in good agreement with those obtained from crystalographic databases. © Springer-Verlag 2006.
    Original languageEnglish
    Pages (from-to)799-803
    JournalJournal of Molecular Modeling
    Volume12
    Issue number6
    DOIs
    Publication statusPublished - 1 Sep 2006

    Keywords

    • AM1
    • Benzoic acids
    • Cyclodextrins
    • Molecular modeling

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