磷光
荧光
化学
激发态
发光
碘化物
单重态
Atom(片上系统)
锌
密度泛函理论
单晶
配体(生物化学)
三重态
光化学
结晶学
无机化学
分子
材料科学
计算化学
原子物理学
物理
嵌入式系统
受体
有机化学
量子力学
生物化学
光电子学
计算机科学
作者
Fumiya Kobayashi,Ryo Ohtani,Saki Teraoka,Masaki Yoshida,Masako Kato,Yingjie Zhang,Leonard F. Lindoy,Shinya Hayami,Masaaki Nakamura
标识
DOI:10.1002/chem.201900343
摘要
Abstract Luminescent Zn II clusters [Zn 4 L 4 (μ 3 ‐OMe) 2 X 2 ] (X=SCN ( 1 ), Cl ( 2 ), Br ( 3 )) and [Zn 7 L 6 (μ 3 ‐OMe) 2 (μ 3 ‐OH) 4 ]Y 2 (Y=I − ( 4 ), ClO 4 − ( 5 )), HL=methyl‐3‐methoxysalicylate, exhibiting blue fluorescence at room temperature ( λ max =416≈429 nm, Φ em =0.09–0.36) have been synthesised and investigated in detail. In one case the external heavy‐atom effect (EHE) arising the presence of iodide counter anions yielded phosphorescence with a long emission lifetime ( λ max =520 nm, τ =95.3 ms) at 77 K. Single‐crystal X‐ray structural analysis and time‐dependent density‐functional theory (TD‐DFT) calculations revealed that their emission origin was attributed to the fluorescence from the singlet ligand‐centred ( 1 LC) excited state, and the phosphorescence observed in 4 was caused by the EHE of counter anions having strong CH−I interactions.
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