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|Type:||Artigo de periódico|
|Title:||Spectrometric and theoretical investigation of the structures of Cu and Pb/DTPA complexes|
|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|
|Appears in Collections:||Artigos e Materiais de Revistas Científicas - Unicamp|
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