期刊
INORGANICA CHIMICA ACTA
卷 447, 期 -, 页码 52-58出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ica.2016.03.020
关键词
Dithiocarbazate; NNS donor; Pd(II) complex; Crystal structure; Spectral; TD-DFT
资金
- Ferdowsi of University of Mashhad [3/30145]
A new palladium(II) complex of PdLCl (HL: S-allyl-3-(2-pyridyl-methylene)dithiocarbazate) has been synthesized and characterized by elemental analysis, IR, EI-MS, UV-Vis, H-1 NMR, C-13 NMR, TGA and SCXRD analysis. IR spectra reveled that the ligand was coordinated to the palladium ion in a tridentate thiolic form manner with NNS donor sites. The molar conductance data revealed that the complex was non-electrolytes. The complex shows square planar geometries around palladium. The dithiocarbazate coordinates as a uninegatively tridentate NNS ligand chelating via the pyridine and azomethine nitrogen atoms and the thiolate sulfur atoms. DFT and TD-DFT calculations on the complex were also carried out by the B3LYP/6-311++ G(d,p) level of theory. The results were used to molecular orbital diagram, HOMO-LUMO, NBO, spin-allowed singlet-singlet electronic transitions studies (TD-DFT). (C) 2016 Elsevier B.V. All rights reserved.
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