Theoretical investigation of inclusion complexes of β-cyclodextrin with alcohols

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18 Citations (Scopus)

Abstract

Inclusion complexes of β-cyclodextrin with aliphatic alcohols were investigated by using empirical force fields. The internal coordinates of the molecules are assumed to be fixed. A simplified version of normal coordinate analysis was used to calculate intermolecular vibrational frequencies. The calculated frequencies were used to estimate the Gibbs free energy of the interaction process. In the series of alcohols the Coulombic contribution to the total interaction energy is constant. The main contribution to the interaction is due to the van der Waals' energy. Compensation between terms ΔHo and TΔSo is shown. Trends in the variation of experimental association constants are reproduced by the calculated theoretical values.

Original languageEnglish
Pages (from-to)249-255
Number of pages7
JournalJournal of Molecular Structure: THEOCHEM
Volume170
Issue numberC
DOIs
Publication statusPublished - 1988

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Cyclodextrins
alcohols
Alcohols
inclusions
Vibrational spectra
Gibbs free energy
interactions
field theory (physics)
Molecules
trends
energy
estimates
molecules
Compensation and Redress

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical investigation of inclusion complexes of β-cyclodextrin with alcohols. / Lukovits, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 170, No. C, 1988, p. 249-255.

Research output: Contribution to journalArticle

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