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Type: Artigo de periódico
Title: Spectrometric and theoretical investigation of the structures of Cu and Pb/DTPA complexes
Author: Silva, VL
Carvalho, R
Freitas, MP
Tormena, CF
Melo, WC
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. (13)C NMR analysis showed the existence of free and complexed carboxyl groups, due to a straight singlet at 180.7 ppm (free carboxylic (13)C) and to a broad signal at 179.3 ppm (complexed carboxylic (13)C, (2)J(Pb center dot center dot center dot) O=C). A distorted NMR signal were observed for the Cu-DTPA carboxyl group, due to the Cu(2+) 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.
Subject: Cu and Pb-DTPA complexes
(13)C NMR
theoretical calculations
Country: EUA
Editor: Springer/plenum Publishers
Citation: Structural Chemistry. Springer/plenum Publishers, v. 18, n. 5, n. 605, n. 609, 2007.
Rights: fechado
Identifier DOI: 10.1007/s11224-007-9192-8
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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