Nickel(II) and copper(II) complexes of allyl 2-(thiophen-2-ylmethylene)hydrazinecarbodithioate: synthesis, X-ray crystal structures, and theoretical study

被引:32
作者
Takjoo, Reza [1 ]
Centore, Roberto [2 ]
Rhyman, Lydia [3 ]
Ramasami, Ponnadurai [3 ]
机构
[1] Ferdowsi Univ Mashhad, Sch Sci, Dept Chem, Mashhad 917751436, Iran
[2] Univ Naples Federico II, Dept Chem Paolo Corradini, I-80126 Naples, Italy
[3] Univ Mauritius, Dept Chem, Le Reduit, Mauritius
关键词
NNS donor ligand; S-Allyl dithiocarbazate; Metal complexes; Crystal structure; B3LYP; HIGH-YIELD SYNTHESIS; SPECTROSCOPIC CHARACTERIZATION; S-ALLYLDITHIOCARBAZATE; SCHIFF-BASE; LIGAND; COBALT(III); ELECTRON; THIOSEMICARBAZONES; BOND;
D O I
10.1080/00958972.2012.675058
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
We report allyl 2-(thiophen-2-ylmethylene) hydrazine-carbodithioate (HL) and its Ni(II) and Cu(II) complexes, [ML2]. The compounds were fully characterized by elemental analysis, IR, H-1-NMR, UV-Vis, and molar conductivity. The crystal structure analysis indicates that the metal is four-coordinate square planar and that a parallel stacking of the molecular planes is present in the crystals, with stacking distances of 3.642 and 3.676 angstrom for the Ni(II) and Cu(II) complexes, respectively. Gas phase DFT computations indicate that the thione tautomeric form of the free ligand is more stable than the thiol form by 14.52 kJ mol(-1). For HL and ML2, comparison between the computed and experimental data shows good agreement.
引用
收藏
页码:1569 / 1579
页数:11
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