Synthesis, crystal structure, DFT computation and bioactivity measurements of copper(II) polypyridyl complexes
Synthesis, crystal structure, DFT computation and bioactivity measurements of copper(II) polypyridyl complexes
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DOI：
10.1016/j.poly.2015.11.042
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发表时间：
2016-01
期刊：
影响因子：
2.6
通讯作者：
R. Patel;Yogendra Pratap Singh;R. Butcher
中科院分区：
文献类型：
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作者：
R. Patel;Yogendra Pratap Singh;R. Butcher
两个新的多吡啶铜配合物[Cu（phen）2（H2O）]（ClO 4）2（1）和[Cu（bipy）2（NO3）] ClO 4（2）合成了两种新的邻菲咯啉（phen = 1，10-Phenanthroline）和联吡啶（bipy = 2，2 ′-bipyridine），并通过元素分析、FAB（快速原子轰击），磁性测量，电子吸收，电导率测量，循环伏安法（CV）和电子顺磁共振（EPR）光谱。用单晶X射线衍射法测定了化合物1和2的结构。配合物1和2均以铜（II）金属中心为中心，呈现扭曲的三角双锥（DTBP）结构。配合物的三维超分子结构完全由氢键控制。通过密度泛函理论计算优化了两种配合物的单重基态几何构型。配合物的电子光谱用TD-DFT计算进行了解释。从密度泛函研究的结果进行了比较与X射线数据。生物活性，在超氧化物歧化酶（SOD）铜（II）络合物方面，也进行了测量。超氧化物歧化酶活性表明，配合物在DMSO溶液中催化超氧化物歧化酶的快速反应。
Two new copper(II) complexes with polypyridyl ligands, [Cu(phen)2(H2O)](ClO4)2(1) and [Cu(bipy)2(NO3)]ClO4(2) (phen = 1,10-phenanthroline and bipy = 2,2′-bipyridyl) have been synthesized and characterized by elemental analysis, FAB (fast atomic bombardment), magnetic measurements, electronic absorption, conductivity measurements, cyclic voltammetry (CV) and electronic paramagnetic resonance (EPR) spectroscopy. The structures of1and2were determined by single crystal X-ray crystallography. Both complexes1and2show a distorted trigonal bipyramidal (DTBP) geometry around the copper(II) metal center. The 3-D supramolecular structures of the complexes are totally guided by H-bonding. The geometries of both complexes were optimized in the singlet ground state by DFT calculations. Electronic spectra of the complexes are explained using TD-DFT calculations. The results from density functional studies have been compared with the X-ray data. Biological activities, in terms of the superoxide dismutase (SOD) copper(II) complex, have also been measured. The superoxide dismutase activity reveals that the complexes catalyze the fast disproportionation of superoxide in DMSO solution.