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

Martin Pumera, Lubomír Rulíšek

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)799-803
Number of pages5
JournalJournal of Molecular Modeling
Volume12
Issue number6
DOIs
Publication statusPublished - 2006 Sep 1

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Computational Theory and Mathematics
  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'Structures of inclusion complexes of halogenbenzoic acids and α-cyclodextrin based on AM1 calculations'. Together they form a unique fingerprint.

  • Cite this