Semiempirical calculations on cyclodextrins

Imre Bakó, László Jicsinszky

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

In order to obtain information on the different reactivities of the hydroxyl groups of the glucopyranose units or the inclusion complex formation mechanism, the charge distributions and the geometrical constraints must be determined. Geometry optimizations, employing the AM1 semiempirical method, have been performed for α-D-glucopyranose, α-, β-, and γ-cyclodextrins. The data obtained were compared with X-ray diffraction data of the cyclodextrins.

Original languageEnglish
Pages (from-to)275-289
Number of pages15
JournalJournal of Inclusion Phenomena and Molecular Recognition in Chemistry
Volume18
Issue number3
DOIs
Publication statusPublished - Sep 1 1994

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Keywords

  • AM1 molecular orbital calculation
  • charge distribution
  • optimized geometries
  • α-D-Glucopyranose
  • α-cyclodextrin
  • β-cyclodextrin
  • γ-cyclodextrin

ASJC Scopus subject areas

  • Food Science
  • Chemistry(all)
  • Condensed Matter Physics

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