S-allyl-3-(2-pyridyl-methylene)dithiocarbazate ligand and its manganese(II), cobalt(III) and nickel(II) complexes

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• 作者：Reza Takjoo<sup>asup><sup> ; sup><sup>rezatakjoo@yahoo.com"" rel=""nofollowsup> ; Roberto Centore<sup>bsup> ; Mohammad Hakimi<sup>csup> ; S. Ali Beyramabadi<sup>dsup> ; Ali Morsali<sup>dsup>
• 关键词：NNS donor ligand ; Schiff base ; S-allyl dithiocarbazate ; Metal complexes ; Crystal structure ; DFT
• 刊名：Inorganica Chimica Acta
• 出版年：2011
• 出版时间：31 May 2011
• 年：2011
• 卷：371
• 期：1
• 页码：36-41
• 全文大小：572 K

文摘

A new NNS tridentate ligand, S-allyl-3-(2-pyridyl-methylene)dithiocarbazate (HL) has been prepared. Three coordination complexes, Mn(L)<sub>2sub> (1), [Co(L)<sub>2sub>]NO<sub>3sub> (2) and Ni(L)<sub>2sub> (3) (L<sup>−sup> is the deprotonated monoanionic form of HL) have been synthesized and characterized by elemental analysis, molar conductivity, FT-IR, <sup>1sup>H NMR and UV–Vis spectroscopy. 1 and 3 are neutral complexes, while 2 is cationic with nitrate as the counter ion. Single crystal X-ray diffraction analysis shows that bis-chelate complexes have a distorted octahedral geometry in which two ligands in thiolate tautomeric form coordinate to the metal center through N atoms of the pyridine and imino moieties and one S atom. Molecular geometry from X-ray analysis, molecular geometry optimization, atomic charges distribution and bond analysis of the ligand and complexes have been performed using the density functional theory (DFT) with the B3LYP functional.