Synthesis,Crystal Structure,Theoretical Study,and Luminescence Spectroscopy of A W/Cu/S Cluster with 1, 10‐Phenanthroline |
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| Authors: | Aihua Chen Suci Meng Jinfang Zhang Chi Zhang |
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| Institution: | 1. School of Chemical and Biological Engineering, Yancheng Institute of Technology, Yancheng 224051, P. R. China;2. China‐Australia Joint Research Center for Functional Molecular Materials, Scientific Research Academy, School of Chemistry and Chemical Engineering, Jiangsu University, Zhenjiang 212013, P. R. China;3. 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;4. China‐Australia Joint Research Center for Functional Molecular Materials, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China;5. Email:chizhang1985me@yahoo.com;9. chizhang@ujs.edu.cn |
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| Abstract: | The reaction of NH4]2WOS3 with Cu(CH3CN)4ClO4 and 1, 10‐phenanthroline(phen) in CH2Cl2 afforded the butterfly‐shaped cluster {WOS3Cu2(phen)2] · CH2Cl2} ( 1 ), which was characterized by elemental analysis, single‐crystal X‐ray diffraction as well as IR and fluorescence spectroscopy. The complex crystallizes in the triclinic system with space group P$\bar{1}$ a = 8.3976(17) Å, b = 9.6771(19) Å, c = 18.460(4) Å, α = 89.94(3)°, β = 80.33(3)°, γ = 70.38(3)°, V = 1390.5(5) Å3, and Z = 2]. Single crystal X‐ray diffraction analysis reveals that complex 1 displays 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. Fluorescence spectroscopy reveals that complex 1 exhibits luminescence in EtOH solution at room temperature. |
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| Keywords: | Heterothiometallic clusters Crystal structure Density functional calculations Luminescence |
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