Manganese(II) and zinc(II) complexes of 4-phenyl (2-methoxybenzoyl)-3-thiosemicarbazide: Synthesis, spectral, structural characterization, thermal behavior and DFT study

A. Singh; M.K. Bharty; R.K. Dani; Sanjay Singh; S.K. Kushawaha; N.K. Singh

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Manganese(II) and zinc(II) complexes of 4-phenyl (2-methoxybenzoyl)-3-thiosemicarbazide: Synthesis, spectral, structural characterization, thermal behavior and DFT study

机译：4-苯基（2-甲氧基苯甲酰基）-3-硫代氨基脲的锰（II）和锌（II）配合物：合成，光谱，结构表征，热行为和DFT研究

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The ligand 4-phenyl(2-methoxybenzoyl)-3-thiosemicarbazide (Hpmt), forms isostructural [Mn(pmt)_2 (o-phen)] (1) and [Zn(pmt)2(o-phen)] (2) complexes containing o-phen as coligand which have been characterized by analytical, spectroscopic (IR, UV–Vis, NMR), magnetic susceptibility, TGA and single crystal X-ray data. Both complexes crystallize in monoclinic systems with the space group P2. The complexes have distorted octahedral geometry around the metal center. The ligand in the complexes is coordinated through the deprotonated hydrazinic nitrogen and carbonyl oxygen. The hydrazinic nitrogen coordinates with a shorter M–N distance than the o-phen nitrogen and bond lengths in the chelate ring systems are intermediate between single and double bond distances, suggesting considerable delocalization of charge. There is a good agreement between the geometrical parameters obtained by X-ray crystallography to those generated by DFT method. The thermal degradations of complexes 1 and 2 have been investigated by thermogravimetric analyses which indicate that the final residues left are Mn(NCO)_2 and Zn(NCSNH)_2. The small HOMO–LUMO energy gap suggests low excitation energy for the complexes.

机译：配体4-苯基（2-甲氧基苯甲酰基）-3-硫代氨基脲（Hpmt）形成同构结构[Mn（pmt）_2（o-phen）]（1）和[Zn（pmt）2（o-phen）]（2 ）含有o-phen作为大分子配体的复合物，已通过分析，光谱（IR，UV-Vis，NMR），磁化率，TGA和单晶X射线数据进行了表征。两种络合物均在单斜体系中以P2 / n空间群结晶。配合物使金属中心周围的八面体几何形状变形。配合物中的配体通过去质子化的肼氮和羰基氧配位。肼氮原子的M–N距离比邻苯氮原子短，并且螯合环系统中的键长介于单键和双键之间，表明电荷大量离域。 X射线晶体学获得的几何参数与DFT方法产生的几何参数之间有很好的一致性。通过热重分析研究了配合物1和2的热降解，结果表明剩下的最终残留物为Mn（NCO）_2和Zn（NCSNH）_2。 HOMO-LUMO的小能隙表明配合物的激发能低。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2014年第null期|共12页
作者
A. Singh; M.K. Bharty; R.K. Dani; Sanjay Singh; S.K. Kushawaha; N.K. Singh;
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正文语种 eng
中图分类无机化学;
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Thiosemicarbazide; Mn(II) and Zn(II) complexes; Crystal structure; Supramolecular architecture; DFT; TGA;

机译：硫代氨基脲;Mn（II）和Zn（II）配合物;晶体结构;超分子结构;DFT;TGA;

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Manganese(II) and zinc(II) complexes of 4-phenyl (2-methoxybenzoyl)-3-thiosemicarbazide: Synthesis, spectral, structural characterization, thermal behavior and DFT study

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