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首页> 外文期刊>Journal of Molecular Structure >A novel single-pot synthesis of dinuclear and mononuclear copper(II) complexes with sterically demanding Schiff bases: Structural, spectral, magnetic, electrochemical, DNA binding and theoretical investigation
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A novel single-pot synthesis of dinuclear and mononuclear copper(II) complexes with sterically demanding Schiff bases: Structural, spectral, magnetic, electrochemical, DNA binding and theoretical investigation

机译：一种新型单盆合成二核和单核铜（II）配合物，具有空心苛刻的席夫基地：结构，光谱，磁，电化学，DNA结合和理论研究

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Two dinuclear Cu-II complexes, cyclo[Cu-2(L-tBu)Cl-2]center dot 4EtOH] (monoclinic P2(1)/n) (2) and cyclo[Cu-2(L-Me)1.5Cl center dot 0.5H(2)O]Cl center dot(H2O) (hexagonal P6) (3) (where cycloH(2)L(tBu) = cyclobis{2-[benz(N-ethan-1,2-diyl)imidoyl][6-benzimidoyl][4-tert-butyl]phenol}, and cycloH(2)L(Me) = cyclobis{2-[benz(N-propan-1,3-diyl)imidoyl][6-benzimidoyl][4-methylphenol},and two mononuclear Cu-II complexes, [Cu(L-tBu)(OH2)] (monoclinic P2(1)/c) (4) and [Cu(mdbp)(2)] (monoclinic P2(1)/c) (5) (where H2LtBu = bis[2-{6-benzoyl -4-tert-butylphenol} benzimidoyl]-1,3-propane; mdbpH = 4-methyl-2,6-dibenzoylphenol) have been synthesized by a one-pot condensation involving Cu-II chloride, ethane-1,2-diamine, propane-1,3-diamine, 4-methyl-2,6-dibenzoylphenol (mdbpH) and 4-tert-butyl-2,6-dibenzoylphenol (bdbpH). The macrocyclic Schiff bases, cyclo[H2LtBu] and cyclo[H2LMe], and the tetradentate Schiff base [H2LtBu], and 2 - 5 , have been characterised by elemental analysis, conductivity measurements, mass spectrometry, IR, electronic, H-1 and C-13 NMR, and ESR spectroscopy, cyclic voltammetry, X-ray crystallography and variable temperature magnetic susceptibility. In 2 and 3 , the macrocyclic N4O2 ligand wraps around square pyramidally coordinated copper in a binuclear phenoxo bridged complex. In 2 the apical chlorine atoms are trans with respect to the macrocyclic ligand whereas in 3 they are cis . In the crystalline solid Cl and H2O are disordered on one of the axial positions. Variable temperature magnetic properties indicate weak antiferromagnetic interactions in 1, 2 and 3. Mononuclear complex 4 possesses a tetradentate ONNO ligand with a square pyramidal configuration at Cu and H2O directed at the apical position. Complexes 2 and 3 , and 5 are, respectively, examples of square pyramidal and square planar coordinated copper. Density functional theory (DFT) calculations for gas-phase complexes 1, 2, 3, 4 and 5 provide descriptions of electronic properties that are compared with spectroscopic, electrochemical and DNA binding measurements. The binding constants to calf thymus DNA decrease in the order, 2 > 4 > 3 > 1 > 5 . (C) 2021 Elsevier B.V. All rights reserved.
机译：两个双核Cu II配合物，环[Cu-2（L-tBu）Cl-2]中心点4EtOH]（单斜P2（1）/n）（2）和环[Cu-2（L-Me）1.5Cl中心点0.5H（2）O]Cl中心点（H2O）（六方P6）（3）（其中环[2）L（tBu）=环二-（苯并（n-乙烷-1,2-二基）亚氨基][6-苯并亚氨基][4-叔丁基]苯酚}，环H（2）L（Me）=环双{2-[benz（N-丙基-1,3-二酰基）亚氨基][6-苯亚氨基][4-甲基苯酚}，以及两个单核铜II络合物[Cu（L-tBu）（OH2）]（单斜P2（1）/c）（4）和[Cu（mdbp）（2）]（单斜P2（1）/c）（5）（其中H2LtBu=双[2-{6-苯甲酰基-4-叔丁基苯酚}苯亚氨基]-1,3-丙烷；mdbpH=4-甲基-2）已通过一锅缩合反应合成氯化铜、乙烷-1,2-二胺、丙烷-1,3-二胺、4-甲基-2,6-二苯甲酰苯酚（mdbpH）和4-叔丁基-2,6-二苯甲酰苯酚（bdbpH）。通过元素分析、电导率测量、质谱、IR、电子、H-1和C-13 NMR、ESR光谱、循环伏安法、X射线结晶学和变温磁化率对大环希夫碱、环[H2LtBu]和环[H2LMe]以及四齿希夫碱[H2LtBu]和2-5进行了表征。在2和3中，大环N4O2配体包裹在双核酚氧桥联络合物中的方形金字塔配位铜周围。在2中，顶端氯原子相对于大环配体是反式的，而在3中，它们是顺式的。在晶体固体中，Cl和H2O在一个轴向位置上无序。变温磁性表明1、2和3中存在微弱的反铁磁相互作用。单核配合物4在Cu和H2O上有一个四齿ONNO配体，在顶端位置有一个方形金字塔结构。配合物2、3和5分别是方锥体和方平面配位铜的例子。气相配合物1、2、3、4和5的密度泛函理论（DFT）计算提供了与光谱、电化学和DNA结合测量相比较的电子性质描述。与小牛胸腺DNA的结合常数依次为2>4>3>1>5。（c）2021爱思唯尔B.V.保留所有权利。

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