Anion recognition in a model ion channel: Effects of solvation on chloride binding to a porphyrin-metacyclophane
Burns, Dennis H. Carper, W. Robert
Burns, Dennis H.
Carper, W. Robert
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2004-12-10
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Cl <sup>-</sup> solvation,Endo-metacyclophane-metalloporphyrin,Model ion channel,Semi-empirical methods,Thermodynamics
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Dennis H. Burns, W. Robert Carp Anion recognition in a model ion channel: effects of solvation on chloride binding to a porphyrin–metacyclophane,Journal of Molecular Structure: THEOCHEM,Volume 711, Issues 1–3,2004,Pages 149-157,ISSN 0166-1280,https://doi.org/10.1016/j.theochem.2004.09.025.
Abstract
Semi-empirical methods (AM1, PM3 and PM5) are used to determine the enthalpies, entropies and free energies of a solvated Cl - ion. The Cl - ion is solvated with from 1 to 12 H 2O or MeOH molecules and thermodynamics of the H 2O or MeOH clusters are reported. The thermodynamic results of Cl - solvation are then compared with the thermodynamics obtained for the process of a solvated Cl - docking in a metallated endo-metacyclophane-porphyrin adduct. The metallated endo-metacyclophane-porphyrin adduct contains Zn(II), Fe(II) or Co(III). The metallated porphyrin is located at the base of the model ion channel and is solvated in the external axial position with either a H 2O or MeOH molecule. The solvated Cl - ion is placed in the center of the metallated endo-metacyclophane-porphyrin adduct and allowed to migrate into a docked position above the metallo-porphyrin ring. Once a stable configuration is obtained, the thermodynamic properties are calculated using the PM3 and PM5 semi-empirical methods. The thermodynamics of the solvated Cl --metallated endo-metacyclophane-porphyrin complexes are compared with the thermodynamics of the Cl --solvent clusters. © 2004 Elsevier B.V. All rights reserved.
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Elsevier
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Computational and Theoretical Chemistry
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01661280