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Spectrometric and theoretical investigation of the structures of Cu and Pb/DTPA complexes

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Abstract

Spectrometric and theoretical tools have been employed in this study in order to elucidate the structures of DTPA (diethylenetriaminepentaacetic acid) complexed to copper and lead. Mass spectrometry allowed determining the 1:1 stoichiometry of metal:ligand, while infrared spectroscopy demonstrated that both N and O are sites for complexation. 13C NMR analysis showed the existence of free and complexed carboxyl groups, due to a straight singlet at 180.7 ppm (free carboxylic 13C) and to a broad signal at 179.3 ppm (complexed carboxylic 13C, 2 J Pb…O=C). A distorted NMR signal were observed for the Cu–DTPA carboxyl group, due to the Cu2+ paramagnetism. Based on the spectrometric evidences for the metal–DTPA structures, DFT optimizations were carried out and an octahedral-like arrangement for the Cu complex and a “shell-like” arrangement for the Pb complex, both hexa-coordinated, were then proposed for the structures of the titled compounds.

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Notes

  1. Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.

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Acknowledgements

The authors thank CNPq for a scholarship (V.L.S.) and a fellowship (C.F.T.), as well as FAPEMIG (Grant: CEX 415/06) and CNPq for partial support of this research.

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Authors and Affiliations

  1. Departamento de Química, Universidade Federal de Lavras – UFLA, Caxia Postal 3037, 37200-000, Lavras, MG, Brazil

    Vanézia L. Silva, Ruy Carvalho, Matheus P. Freitas & Walclée C. Melo

  2. Chemistry Institute, State University of Campinas, P.O. Box 6154, 13084-971, Campinas, SP, Brazil

    Cláudio F. Tormena

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  1. Vanézia L. Silva
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  2. Ruy Carvalho
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  3. Matheus P. Freitas
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  4. Cláudio F. Tormena
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  5. Walclée C. Melo
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Correspondence to Ruy Carvalho.

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Silva, V.L., Carvalho, R., Freitas, M.P. et al. Spectrometric and theoretical investigation of the structures of Cu and Pb/DTPA complexes. Struct Chem 18, 605–609 (2007). https://doi.org/10.1007/s11224-007-9192-8

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  • DOI: https://doi.org/10.1007/s11224-007-9192-8

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