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首页> 外文期刊>RSC Advances >Synthesis, crystal structure, DFT/TDDFT calculation, photophysical properties and DNA binding studies of morpholino moiety ligand based two Cu(II) complexes in combination with carboxylates
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Synthesis, crystal structure, DFT/TDDFT calculation, photophysical properties and DNA binding studies of morpholino moiety ligand based two Cu(II) complexes in combination with carboxylates

机译：基于羧酸盐的两种Cu（II）络合物的形态学部分配体的合成，晶体结构，DNT / TDDFT计算，光药性和DNA结合研究与羧酸盐组合

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The complexes [Cu(L)(pa)] (1) and [Cu(L)(mb)] (2) (HL = o-{(3-morpholinopropylimino) methyl} phenol; pa = 3-phenylacrylate; mb = p-methylbenzoate) have been synthesized and characterized by elemental analysis, single crystal X-ray crystallography, FT-IR, UV-vis electronic absorption spectroscopic analysis. Complexes 1 and 2 are mononuclear with distorted square pyramidal geometries where the Schiff base coordinates to copper(II) in the tridentate (O, N, N) chelating mode. These three atoms plus one carboxylate oxygen define the equatorial plane of the square pyramid while the axial position is occupied by carboxylate oxygen at a relatively longer distance. Weak C-H center dot center dot center dot pi interactions result the formation of 2D supramolecular structures for both complexes. At room temperature complexes 1 and 2, exhibit fluorescence with a quantum yield (phi(s)) of 0.129 and 0.117, respectively. The UV-vis electronic absorption and IR spectral data of complexes have been compared with the results obtained by employing DFT and time dependent density functional theory (TD-DFT) calculation using the B3LYP, B3PW91 and MPW1PW91 functionals, with LanL2DZ basis set. The results of these calculations are functional-dependent and among the functionals, B3LYP proved to better reproduce the experimental results. The interactions of complexes with the calf thymus DNA (CT-DNA) were investigated using electronic absorption and fluorescence spectroscopic techniques. The studies reveal that the binding affinities of complexes 1 and 2 with CT-DNA are in the order of 1.68 x 10(5) M-1 and 2.271 x 10(5) M-1, respectively. A study of the effect of various metal ions on the electronic absorption and fluorescence spectra of HL reveals that it selectively senses the Cu(II) ions.
机译：复合物[Cu（1）（PA）]（1）和[Cu（1）（Mb）]（2）（HL = O - {（3-邻丙基丙基氨基）甲基}苯酚; PA = 3-苯基丙烯酸酯; MB =通过元素分析，单晶X射线晶体学，FT-IR，UV-Vis电子吸收光谱分析已经合成并表征了甲基苯甲酸甲酯。复合物1和2具有单核，具有扭曲的方形金字塔形几何形状，其中席克夫底座坐标，在三叉戟（O，N，N）螯合模式中坐标（II）。这三个原子加上一个羧酸氧气限定了方形金字塔的赤道平面，而轴向位置被羧酸氧含量在相对较长的距离中占据。弱C-H中心点中心点中心点PI相互作用导致两种复合物形成2D超分子结构。在室温络合物1和2的情况下，分别具有0.129和0.117的量子产率（PHI）的荧光。将复合物的UV-Vis电子吸收和IR光谱数据与通过使用B3LYP，B3PW91和MPW1PW91功能采用DFT和时间依赖性的密度泛函理论（TD-DFT）计算而获得的结果进行了比较了LANL2DZ基础集。这些计算的结果是功能依赖性的，并且在功能中，B3LYP证明更好地再现了实验结果。使用电子吸收和荧光光谱技术研究了与小牛胸腺DNA（CT-DNA）的复合物的相互作用。研究表明，复合物1和2与CT-DNA的结合亲和力分别为1.68×10（5）m-1和2.271×10（5）m-1。各种金属离子对HL电子吸收和荧光光谱的影响表明，它选择性地感测Cu（II）离子。

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  • 来源
    《RSC Advances》 |2016年第65期|共15页
  • 作者

    Paul Aparup; Mistri Soumen; Bhunia Apurba; Manna Soumen; Puschmann Horst; Manna Subal Chandra;

  • 作者单位

    Vidyasagar Univ Dept Chem &

    Chem Technol Midnapore 721102 W Bengal India;

    Vidyasagar Univ Dept Chem &

    Chem Technol Midnapore 721102 W Bengal India;

    Vidyasagar Univ Dept Chem &

    Chem Technol Midnapore 721102 W Bengal India;

    Vidyasagar Univ Dept Chem &

    Chem Technol Midnapore 721102 W Bengal India;

    Univ Durham Dept Chem South Rd Durham DH1 3LE England;

    Vidyasagar Univ Dept Chem &

    Chem Technol Midnapore 721102 W Bengal India;

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