期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1100, 期 -, 页码 6-13出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2015.07.020
关键词
Palladium(II); Tryptamine; Mefenamic acid; Spectroscopic characterization; Mass spectrometric studies; Molecular modeling
资金
- Brazilian Agency FAPESP (Sao Paulo State Research Foundation) [2012/08230-2]
- Brazilian Agency CENAPAD-SP
- Brazilian Agency CAPES
- Brazilian Agency CNPq
- Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) [12/08230-2] Funding Source: FAPESP
New palladium(II) complexes with tryptamine (Pd-tra) and mefenamic acid (Pd-mef) were prepared and characterized by chemical and spectroscopic methods. Elemental, ESI-QTOF mass spectrometric and thermogravimetric analyses of the compounds confirm the composition [PdCl2(tra)(2)] for Pd-tra and [Pd(mef)(2)(bipy)] for Pd-mef. Infrared data indicate the coordination of tryptamine to Pd(II) by the nitrogen atom of the amino group, while for mefenamic acid coordination occurs by the oxygen atom of carboxylate group in a monodentate form. The H-1, C-13 and {N-15,H-1} NMR spectroscopic data confirm the nitrogen coordination of the NH2 group of trypatmine to Pd(II) in the Pd-tra complex and also the oxygen coordination of the carboxylate group of mefenamic acid to Pd(II) in the Pd-mef complex. Density functional theory (DFT) studies were applied to determine the difference in energy between the geometric isomers (cis/trans) of Pd-tra and to optimize the structure of the Pd-mef complex. Raman spectroscopic measurements reinforce the nitrogen coordination of tryptamine to Pd(II) in the Pd-tra complex and confirms the presence of the cis-[PdCl2(tra)(2)] isomer in the solid state. The complexes are insoluble in water. (C) 2015 Elsevier B.V. All rights reserved.
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