Issue 15, 1998

Theoretical studies of metal complexes of anhydrotetracycline: interaction with ZnII

Abstract

A quantum mechanical semiempirical study (AM1) of the interaction of anhydrotetracycline (AHTC) with zinc(II) has been reported. All possible complexation sites were examined and structures of complexes containing two and four water molecules were fully optimized. The solvent effect was included using macroscopic dielectric models for calculating solvation energies in aqueous solution. It was predicted that the four-co-ordinated complexes are favored in solution and the six-co-ordinated complexes are predominant in the gas phase. Comparison with recent experimental investigations, conducted in aqueous solution, is made. The theoretical results agree well with the sparse experimental information that is available on the molecular structure of the ZnII–AHTC complex, allowing predictions to be made on the structures of related complexes not yet determined.

Article information

Article type
Paper

J. Chem. Soc., Dalton Trans., 1998, 2531-2536

Theoretical studies of metal complexes of anhydrotetracycline: interaction with ZnII

W. B. De Almeida, H. F. Dos Santos, W. R. Rocha and M. C. Zerner, J. Chem. Soc., Dalton Trans., 1998, 2531 DOI: 10.1039/A801775A

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