• Synthesis, crystal structure, theoretical study and luminescence property of a butterfly-likeW/Cu/S cluster with 1,10-phenanthroline

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      https://www.ias.ac.in/article/fulltext/jcsc/127/04/0643-0648

    • Keywords

       

      Heterothiometallic clusters; crystal structure; DFT calculations; luminescence.

    • Abstract

       

      A new butterfly-like cluster, [WOS3Cu2(phen)2]·3H2O (1) (phen = 1,10-phenanthroline) has been synthesized and characterized by elemental analysis, infrared spectroscopy, ultraviolet-visible spectroscopy, X-ray single crystal analysis and fluorescent analysis. Its crystal structure is monoclinic with space group $C2/c$ and cell parameters: a = 31.928(6) Å, b = 10.653(2) Å, c = 23.097(5) Å, 𝛼 = 90°, 𝛽 = 133.11(3)°, 𝛾 = 90°, V = 5735(2) Å3, 𝑍 = 8. This complex displays a favourable pairwise 𝜋-𝜋 stacking. Density functional theory and time-dependent density functional theory calculations at the B3LYP/LanL2DZf+6-31G* level were performed on complex 1 to rationalize its experimental absorption spectra. Complex 1 exhibits luminescence in EtOH solution at room temperature.

    • Author Affiliations

       

      Ai-Hua Chen1 2 Su-Ci Meng3 4 Jin-Fang Zhang2 3 Chi Zhang2 3

      1. School of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051, P. R. China
      2. China-Australia Joint Research Center for Functional Molecular Materials, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China
      3. China-Australia Joint Research Center for Functional Molecular Materials, Scientific Research Academy, Jiangsu University, Zhenjiang 212013, P. R. China
      4. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210093, P. R. China
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