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Stability and Molecular Structure of Some Vanadium Complexes Effective in Biological Systems: A Quantum Mechanical Study

Author(s): Hakimelahi R.

Journal: International Journal of Chemical and Environmental Engineering
ISSN 2078-0737

Volume: 2;
Issue: 1;
Start page: 76;
Date: 2011;
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Keywords: Vanadium complexes | Biological systems | Quantum mechanic | Stabilization energy | Geometry optimization

Some important vanadium(V), vanadium(III) and vanadyl complexes with bidentate, tridentate and four-dentate ligands in different coordination modes which are effective in several biological systems, especially as insulin mimetic agents are investigated. Due to importance of adequate thermodynamic stability for Vanadium compounds as insulin enhancing agents, the stability of these complexes are calculated . Quantum mechanical methods are used and the results show that vanadyl complexes which have phenolate, alcoholate, carboxylate especially when these donors join to a Schiff base donor, constitute the most stable complexes, it is clear that a four-dentate ligand with these donors is much more effective in stability. Deprotonated amide group with phenolate or carboxylate form very stable vanadyl complexes but amine or thiolate groups without any interference of Schiff base, phenolate, alcoholate or carboxylate donors, form less stable vanadyl complexes.

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