Molecular dynamics study of geometrical isomers of a pyridinocalix[4]arene in methanol solution: solvation and alkali metal cation binding properties

A series of molecular dynamics simulations have been performed on 5,11,17,23-tetra- tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]-calix[4]arene and its complex with Na +, in methanol solution. Diffusion of one solvent molecule into the hydrophobic cavity is only observed for the complex and w...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 2003-08, Vol.633 (1), p.1-6
Main Author: Fantoni, A.C
Format: Article
Language:English
Subjects:
Cation binding
Molecular dynamics
pyridinocalixarene
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Summary:A series of molecular dynamics simulations have been performed on 5,11,17,23-tetra- tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]-calix[4]arene and its complex with Na +, in methanol solution. Diffusion of one solvent molecule into the hydrophobic cavity is only observed for the complex and would not play any role in the complexation of the cation. The selectivity of this macrocycle in binding alkali metal cations in methanol solution has been analyzed using the concept of thermodynamic cycle to calculate free energy differences for binding of different ions from the free energy changes due to ion mutations. The obtained results are compared with those previously obtained for the same ligand in acetonitrile solution [Chem. Phys. 262 (2000) 359]. Simulations have also been performed for the 4-pyridyl geometrical isomer, and a comparative analysis of some properties is presented.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(03)00238-0