Semiempirical calculations on cyclodextrins

I. 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 1994

Fingerprint

cyclodextrins
Cyclodextrins
charge distribution
reactivity
inclusions
optimization
Charge distribution
geometry
diffraction
X-ray diffraction
X-Ray Diffraction
Hydroxyl Radical
x rays
X ray diffraction
Geometry
methodology

Keywords

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

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Chemistry(all)

Cite this

Semiempirical calculations on cyclodextrins. / Bakó, I.; Jicsinszky, László.

In: Journal of Inclusion Phenomena and Molecular Recognition in Chemistry, Vol. 18, No. 3, 09.1994, p. 275-289.

Research output: Contribution to journalArticle

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