[Co(1,10-phenanthroline)2Br2] | 91321-30-1

• 英文名称: [Co(1,10-phenanthroline)2Br2]
• 英文别名: [CoBr2(1,10-phenanthroline)2]；[Co(phen)2Br2]；CoBr2(phen)2
• CAS: 91321-30-1；39722-16-2；54816-55-6
• 化学式: C₂₄H₁₆Br₂CoN₄
• 分子量: 579.219
• InChiKey: HGBFUVZMXSKYQV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
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• 环数：
  None
• sp3杂化的碳原子比例：
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• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Co(1,10-phenanthroline)2Br2] 、 水杨醛肟 在 CH₃ONa 、 air 作用下， 以 甲醇 、 水 为溶剂， 以80%的产率得到[bis(1,10-phenanthroline)-(2-hydroxybenzaldoximato)cobalt(III)]bromide dihydrate
  参考文献：
  名称：

  含有2-羟基芳基肟和α-二亚胺的新型Co（III）混合配体配合物的合成与表征。[Co（saox）（bipy）2] Br的晶体和分子结构

  摘要：

  摘要合成并表征了12种2-羟基-芳基肟（H2肟）与α-二亚胺（enR）的钴（III）配合物，其通式为[Co（oxime）（enR）2] Br·2H2O。红外光谱和1 H NMR谱表明配合物中的二齿配位模式和肟配体的双阴离子特性，而电子激发光谱表明钴（III）周围的八面体几何形状。通过X射线结构分析溶剂化的[bis（2,2'-bipyridine）-（2-hydroxy-benzaldoximato）钴（III）]溴化物，[Co（saox）（bipy） 2] Br·0.166bipy·0.15CH3OH·1.75H2O。酚氧以及氧肟氮加上两个氮原子（每个原子来自不同的双联分子）构成了赤道平面。肟基螯合环可描述为扩展的离域π系统。还通过X射线分析确定了一种被研究的肟配体2-羟基-苯甲酮肟（H2bpox）的晶体结构，证实了内部和分子间的氢键很强。用高斯-98进行的电子光谱预测的理论计算（DFT，

  DOI：

  10.1016/j.poly.2006.10.047
• 作为产物：
  描述：

  1,10-菲罗啉 、 cobalt(II) bromide 以 乙腈 为溶剂， 以78%的产率得到[Co(1,10-phenanthroline)2Br2]
  参考文献：
  名称：

  Substitution effect on new Co(II) addition compounds with salicylaldehydes and the nitrogenous bases phen or neoc: Crystal and molecular structures of [CoII(5-NO2-salicylaldehyde)2(phen)], [CoII(5-CH3-salicylaldehyde)2(neoc)] and [CoII(5-Cl-salicylaldehyde)2(neoc)]

  摘要：

  The cobalt(II) addition compounds [Co(X-salo)(2)(Y)], where X-salo is the anion of substituted salicylaldehydes (X = 3-OCH3, 5-CH3, 5-Cl. 5-NO2 and Y = the neutral 1, 10 phenanthroline or neocuproine), were synthesized and characterized by physicochemical and spectral (IR. UV-Vis) data. Theoretical calculations (DFT, ZINDO, TD DFT) with GAUSSIAN 03 for the prediction of the electronic spectrum for the compounds. gave good correlation with the experimental one in the solid state and in solution. The cyclic voltammetry study in CH3CN gave all the expected waves for the redox processes of the metal Co(II) and the ligands phen or neoc and salicylaldehydes. The X-ray diffraction study of three compounds [Co(5-NO2-salo)(2)(phen)], [Co(5-CH3-salo)(2)(neoc)] and [Co(5-Cl-salo)(2)(neoc)] verified their analogous proposed octahedral arrangement of the ligands around the cobalt(II) atom. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.04.039

文献信息

• Synthesis, characterization, thermal and theoretical studies of cobalt(II) addition compounds with 2-hydroxy-phenones and α-diimines. Crystal and molecular structures of [Co(2-hydroxy-benzophenone)2(bipy)]·2-hydroxy-benzophenoneH (3) and [Co(2-hydroxy-benzophenone)2(phen)] (8)
  作者：Christos D. Papadopoulos、Antonios G. Hatzidimitriou、Miguel Quirós、Michael P. Sigalas、Maria Lalia-Kantouri

  DOI：10.1016/j.poly.2010.11.010

  日期：2011.2

  Ten Co(II) addition compounds [Co(ketone)(2)Y], where ketone is the anion of 2-hydroxy-phenones and Y = the neutral alpha-diimines(bipy or phen), were synthesized and characterized by physicochemical and spectral (IR, UV-Vis) data. The molecular structures, vibrational and electronic spectra, and the energetics of the metal-ligand interactions for compounds [Co(2-hydroxy-benzophenone)(2)(bipy)].2-hydroxy-benzophenoneH (3) and [Co(2-hydroxy-benzophenone)2(phen)1 (8) were studied by means of density functional calculations (DFT). Good correlation was found between the theoretical calculations and the experimental values. The cyclic voltammetry study in CH3CN gave all the expected waves for the redox processes of the metal Co(II) and the studied ligands. The X-ray diffraction study of the two compounds (3) and (8) verified their analogous proposed octahedral arrangement of the ligands around the cobalt(II) atom. The thermal behaviour was investigated by means of simultaneous TG/DTG-DTA technique in nitrogen atmosphere up to 1000 degrees C, where metallic cobalt was found as the solid residue. (C) 2010 Elsevier Ltd. All rights reserved.