bis(1,10-phenanthroline)copper(I) bromide | 33541-50-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: bis(1,10-phenanthroline)copper(I) bromide
• 英文别名: Cu(phen)2Br
• CAS: 33541-50-3
• 化学式: Br*C₂₄H₁₆CuN₄
• 分子量: 503.868
• InChiKey: WEVSBMFWBMPQAM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  1,10-菲罗啉 、 [Cu(III)Br(C14H21N(CH3)]Br 以 乙腈 为溶剂， 生成 bis(1,10-phenanthroline)copper(I) bromide
  参考文献：
  名称：

  Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a Cu^I/Cu^III Catalytic Cycle

  摘要：

  Copper-catalyzed halide exchange reactions under very mild reaction conditions are described for the first time using a family of model aryl halide substrates. All combinations of halide exchange (I, Br, Cl, F) are observed using catalytic amounts of Cu-I. Strikingly, quantitative fluorination of aryl X substrates is also achieved catalytically at room temperature, using common F- sources, via the intermediacy of aryl-Cu-III-X species. Experimental and computational data support a redox Cu-I/Cu-III catalytic cycle involving aryl X oxidative addition at the Cu-I center, followed by halide exchange and reductive elimination steps. Additionally, defluorination of the aryl-F model system can be also achieved with Cu-I at room temperature operating under a Cu-I/Cu-III redox pair.

  DOI：

  10.1021/ja2058567

文献信息

• Liquid-assisted mechanochemical synthesis, crystallographic, Hirshfeld surface and theoretical study for Nonlinear Optical (NLO) properties of novel copper complexes: Bis(2,9-dimethyl-1,10-phenanthroline)-copper perchlorate and bromidobis(1,10-phenanthroline)-copper
  作者：Ruchika Jaryal、Shamshad Ahmad Khan

  DOI：10.1016/j.molstruc.2023.136254

  日期：2023.12

  5317(15) Å and β = 97.677(6)o. The FMOs study based on DFT showed the complex (2) has high value of chemical softness and more easily polarized compare to complex (1). The HOMO-LUMO energy gap in complex (2) is small compared to complex (1) due to which there is easier intramolecular charge transfer (ICT) in complex (2) which support the higher third order NLO (γ) response of the complex (2). The statistical

  通过液体辅助合成了两种新型Cu(I)配合物，[Cu(dmp) 2 ]ClO 4与2,9-二甲基菲咯啉(dmp)和[Cu(phen) 2 Br]与1,10-菲咯啉(phen)研磨（LAG）方法，然后加热。使用 SC-XRD、FT-IR 和紫外-可见光谱技术对配合物进行了表征。配合物(1) [Cu(dmp) 2 ]ClO 4呈斜方晶系结晶，空间群为 P 21 21 21，a = 11.9229 (2) Å，b = 12.4823(3) Å，c = 18.2499(3) Å和络合物(2) [Cu(phen) 2Br]以单斜晶系结晶，空间群为C2/c，a = 23.247(5) Å，b = 30.731 (6) Å，c = 7.5317(15) Å，β = 97.677(6) o。基于DFT的FMOs研究表明，与配合物（1）相比，配合物（2）具有较高的化学柔软度并且更容易极化。与配合物(1)相比，配合物(2