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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >Synthesis, Crystal Structure, Theoretical Study, and Luminescence Spectroscopy of A W/Cu/S Cluster with 1,10-Phenanthroline
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Synthesis, Crystal Structure, Theoretical Study, and Luminescence Spectroscopy of A W/Cu/S Cluster with 1,10-Phenanthroline

机译：1,10-邻菲咯啉的W / Cu / S团簇的合成，晶体结构，理论研究和发光光谱

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摘要

The reaction of [NH_4]_2WOS_3 with Cu(CH_3CN)_4ClO_4 and 1,10-phenanthroline(phen) in CH_2Cl_2 afforded the butterfly-shaped cluster {[WOS_3Cu_2(phen)_2]·CH_2Cl_2} (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 P1 [a = 8.3976(17) ?, b = 9.6771(19) ?, c = 18.460(4) ?, α = 89.94(3)°, β = 80.33(3)°, γ = 70.38(3)°, V = 1390.5(5) ?~3, 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.
机译：[NH_4] _2WOS_3与CH_2Cl_2中的Cu（CH_3CN）_4ClO_4和1,10-菲咯啉（phen）的反应提供了蝴蝶形簇{[WOS_3Cu_2（phen）_2]·CH_2Cl_2}（1），其特征在于元素分析，单晶X射线衍射以及红外和荧光光谱。该配合物在三斜晶系中以空间群P1 [a = 8.3976（17）α，b = 9.6771（19）α，c = 18.460（4）α，α= 89.94（3）°，β= 80.33（3）结晶。 °，γ= 70.38（3）°，V = 1390.5（5）α〜3，Z = 2]。单晶X射线衍射分析表明，复合物1显示成对的π-π堆积。在配合物1上进行了B3LYP / LanL2DZf + 6-31G〜*级的密度泛函理论和随时间变化的密度泛函理论计算，以合理化其吸收光谱。荧光光谱显示，配合物1在室温下在EtOH溶液中显示出发光。

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