THE INFLUENCE OF STRUCTURAL EFFECTS ON THE COMPLEXING ABILITY OF CROWN ETHERS

Simple regression including interaction energies of the cation-ligand systems explains to some extent the variability in logarithms of stability constants of complexes formed by a series of nine 18-crown-6 ethers with potassium cations in methanol. The atomic charges were calculated for energy minim...

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Bibliographic Details
Published in:Journal of coordination chemistry 2000-06, Vol.50 (1), p.131-140
Main Authors: Filipek, Slawomir, Rudziński, Pawel, Kalinowski, Marek K.
Format: Article
Language:English
Subjects:
Crown ether complexes
molecular dynamics
stability constants
structural effects
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Summary:Simple regression including interaction energies of the cation-ligand systems explains to some extent the variability in logarithms of stability constants of complexes formed by a series of nine 18-crown-6 ethers with potassium cations in methanol. The atomic charges were calculated for energy minimized structures, found during molecular dynamics computations. In order to mimic the residual solvation of complexed cations, two CH 3 OH molecules were incorporated above and below the macrocyclic plane. Polarization effects of the metal cation on the resulting atomic charges were considered in calculations and found to be crucial for satisfactory correlations with experimental data.
ISSN:0095-8972
1029-0389
DOI:10.1080/00958970008054931