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

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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) Å 3, 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.

A new butterfly-like cluster has been synthesized and characterized. The 1,10-phenanthroline was introduced as an efficient organic ligand in the construction of this complex. The luminescent complex displays a favourable pairwise π-π stacking. The vertical electronic excitation energies of the complex in DMF solution were obtained through TD-DFT/PCM calculation

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Acknowledgements

Financial support from the National Natural Science Foundation of China (51432006, 50925207, 51172100), the Ministry of Science and Technology of China for the International Science Linkages Program (2009DFA50620, 2011DFG52970), the Ministry of Education of China for the Changjiang Innovation Research Team (IRT14R23), the Ministry of Education and the State Administration of Foreign Experts Affairs for the 111 Project (B13025), and Jiangsu Innovation Research Team are gratefully acknowledged.

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Authors and Affiliations

  1. School of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng, 224051, P. R. China

    AI-HUA CHEN

  2. China-Australia Joint Research Center for Functional Molecular Materials, School of Chemical and Material Engineering, Jiangnan University, Wuxi, 214122, P. R. China

    AI-HUA CHEN, JIN-FANG ZHANG & CHI ZHANG

  3. China-Australia Joint Research Center for Functional Molecular Materials, Scientific Research Academy, Jiangsu University, Zhenjiang, 212013, P. R. China

    SU-CI MENG, JIN-FANG ZHANG & CHI ZHANG

  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

    SU-CI MENG

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  1. AI-HUA CHEN
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Correspondence to CHI ZHANG.

Additional information

Supplementary Information

Crystallographic data (excluding structure factors) for the structure in this paper have been deposited with the Cambridge Crystallographic Data Centre, CCDC, 12 Union Road, Cambridge CB21EZ, UK. Copies of the data can be obtained free of charge on quoting the depository number CCDC-1006130 (Fax: + 44-1223-336-033; E-mail: deposit@ccdc.cam.ac.uk, http://www.ccdc.cam.ac.uk). Luminescence spectra of complex 1 and free phen ligand and electrochemical behaviour of complex 1 can been seen in supplementary information (figures S1–S2). For details, see www.ias.ac.in/chemsci.

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CHEN, AH., MENG, SC., ZHANG, JF. et al. Synthesis, crystal structure, theoretical study and luminescence property of a butterfly-like W/Cu/S cluster with 1,10-phenanthroline. J Chem Sci 127, 643–648 (2015). https://doi.org/10.1007/s12039-015-0816-z

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  • DOI: https://doi.org/10.1007/s12039-015-0816-z

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