Abstract
Structures corresponding to energy minima and the binding of cadmium cation to threo- nine (Thr) in model systems [Cd(Thr) n ]2+ (n = 1–3) were studied theoretically. Quantum chemical computations were performed within the framework of the density functional theory using the B3LYP, BLYP, and P functionals. In the optimized structures of the complexes [CdThr]2+ and [Cd(Thr)2]2+, threonine acts as a bidentate ligand and cadmium binds to oxygen atoms of carbonyl and hydroxyl groups with the formation of one and two six-mem- bered rings, respectively. In the complex [Cd(Thr)3]2+, cadmium binds to three nitrogen atoms and three oxygen atoms of carbonyl groups in three Thr molecules to form three five-mem- bered rings.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 866–869, May, 2010.
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Monajjemi, M., Baie, M.T. & Mollaamin, F. Interaction between threonine and cadmium cation in [Cd(Thr) n ]2+ (n = 1–3) complexes: density functional calculations. Russ Chem Bull 59, 886–889 (2010). https://doi.org/10.1007/s11172-010-0181-5
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DOI: https://doi.org/10.1007/s11172-010-0181-5