The use of the isokinetic relationship and molecular mechanics to investigate molecular interactions in inclusion complexes of cyclodextrins

Wolfgang Linert, Liang feng Han, I. Lukovits

Research output: Contribution to journalArticle

63 Citations (Scopus)

Abstract

The formation of 1:1 inclusion complexes of α- and β-cyclodextrin with various compounds in aqueous medium has been investigated for the isokinetic behavior. The included compounds fall clearly into definite groups, showing that the isokinetic behavior, when based on proper statistical methods, can be used as a tool for the interpretation and dissection of different interaction and reaction mechanisms in similar chemical reactions. Theoretical free energies, enthalpies and entropies of the formation of the inclusion complexes are calculated using the "rigid molecule approximation" of the molecular mechanics approach. The calculated results are in good agreement with the experimental values. The orientations of the embedded guest molecules in cyclodextrins obtained from the calculations are in agreement with experimental findings. The classification of the guest molecules can be explained in terms of different interaction energies.

Original languageEnglish
Pages (from-to)441-455
Number of pages15
JournalChemical Physics
Volume139
Issue number2-3
DOIs
Publication statusPublished - Dec 15 1989

Fingerprint

Molecular mechanics
Molecular interactions
Cyclodextrins
molecular interactions
inclusions
Molecules
molecules
Dissection
dissection
Free energy
Chemical reactions
Enthalpy
chemical reactions
Statistical methods
Entropy
enthalpy
free energy
interactions
entropy
approximation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

The use of the isokinetic relationship and molecular mechanics to investigate molecular interactions in inclusion complexes of cyclodextrins. / Linert, Wolfgang; Han, Liang feng; Lukovits, I.

In: Chemical Physics, Vol. 139, No. 2-3, 15.12.1989, p. 441-455.

Research output: Contribution to journalArticle

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