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

Journal of Chemical Sciences

Ai-Hua Chen1¹  Su-Ci Meng3²  Chi Zhang2 3³  Jin-Fang Zhang2³ 

[1] School of Chemical & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051, P. R. China$$;China-Australia Joint Research Center for Functional Molecular Materials, Scientific Research Academy, Jiangsu University, Zhenjiang 212013, P. R. China$$;China-Australia Joint Research Center for Functional Molecular Materials, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, P. R. China$$

关键词: Heterothiometallic clusters;    crystal structure;    DFT calculations;    luminescence.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown