Inorganica Chimica Acta, ( ISI ), Volume (447), No (1), Year (2016-3) , Pages (52-58)

Title : ( Preparation, X-ray structure, spectral analysis, DFT calculation and thermal study on palladium(II) coordination compound with Schiff base derived from S-allyldithiocarbazate )

Authors: Reza Takjoo , seidehsamaneh hayatolgheibi , Hadi Amiri Rudbari ,

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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, 1H NMR, 13C 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).

Keywords

, Dithiocarbazate, NNS donor, Pd(II) complex, Crystal structure, Spectral,
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@article{paperid:1057523,
author = {Takjoo, Reza and Hayatolgheibi, Seidehsamaneh and Hadi Amiri Rudbari},
title = {Preparation, X-ray structure, spectral analysis, DFT calculation and thermal study on palladium(II) coordination compound with Schiff base derived from S-allyldithiocarbazate},
journal = {Inorganica Chimica Acta},
year = {2016},
volume = {447},
number = {1},
month = {March},
issn = {0020-1693},
pages = {52--58},
numpages = {6},
keywords = {Dithiocarbazate; NNS donor; Pd(II) complex; Crystal structure; Spectral; TD-DFT},
}

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%0 Journal Article
%T Preparation, X-ray structure, spectral analysis, DFT calculation and thermal study on palladium(II) coordination compound with Schiff base derived from S-allyldithiocarbazate
%A Takjoo, Reza
%A Hayatolgheibi, Seidehsamaneh
%A Hadi Amiri Rudbari
%J Inorganica Chimica Acta
%@ 0020-1693
%D 2016

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