[bis(2,4-dimethyldipyrrin-3-yl)methane nickel(II)]2 | 823180-00-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [bis(2,4-dimethyldipyrrin-3-yl)methane nickel(II)]2
• CAS: 823180-00-3
• 化学式: C₄₆H₄₄N₈Ni₂
• 分子量: 826.289
• InChiKey: FHDLPUQQCBZIEO-JTTVZDSDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  2-吡咯甲醛 、 2,2',4,4'-tetramethyl-3,3'-dipyrromethane-5,5-dicarboxylic acid 、 nickel diacetate 在 CH₃COOH 、 HBr 、 CH₃COONa 作用下， 以 甲醇 、 三氟乙酸 为溶剂， 以60%的产率得到[bis(2,4-dimethyldipyrrin-3-yl)methane nickel(II)]2
  参考文献：
  名称：

  Spectroscopic and Computational Studies on the Coordination-Driven Self-Assembly Complexes (ZnL)₂ and (NiL)₂ [L= Bis(2,4-dimethyldipyrrin-3-yl)methane]

  摘要：

  FT-IR, FT-Raman and electronic absorption spectroscopies were utilized in conjunction with density functional theory (DFT) calculations to investigate the ground and excited states of self-assembled dinuclear dimeric helicates (ZnL)(2) and (NiL)(2) [ L) bis(2,4-dimethyldipyrrin-3-yl)methane]. These studies afford a detailed description of the ground-state geometric and electronic structures of ( ZnL)(2) and ( NiL)(2) and provide a comparison with similar geometrical metal-porphyrins. The results demonstrate that enlarging the basis set used in the DFT calculations results in an obvious alteration of the calculated bond lengths but negligible alteration of the calculated bond angles. The predicted spectra are in good agreement with the experimental ones with the deviations generally less than 30 cm(-1). In comparison with vibrational spectra of metalporphyrins, the breathing vibration of the pyrrole ring is shifted by over 100 cm(-1) toward higher wavenumber due to local conjugation of molecular geometry. Time-dependent density functional theory (TD-DFT) provides a good description of the excitation energy. Because of the break in symmetry, the absorption band ( corresponding to the Q-band of porphyrin) of ( ZnL)(2) and ( NiL)(2) is no longer weak. Local conjugation makes the absorption wavelength of ( NiL)(2) and ( ZnL)(2) shift to the blue compared with those of NiP and ZnP.

  DOI：

  10.1021/jp063105i

文献信息

• Regularities of the formation of binuclear homo- and heteroleptic complexes of d metals with 3,3′-bis(dipyrrolylmethenes) in DMF
  作者：N. A. Dudina、E. V. Antina、G. B. Guseva

  DOI：10.1134/s1070328411040026

  日期：2011.5

  spectrally revealed in solutions containing a ligand excess (c H 2 L / c M(AcO) 2 > 1). An increase in the salt concentration shifted the system of equilibria to the homoligand product [M2L2]. The thermodynamic constants of the reactions increased in the series of complexing agents: Cu(II) < Cd(II) < Hg(II) < Ni(II) < Co(II) < Zn(II). An analysis of the data on the thermodynamic constants of [M2L2] helicate

  通过分光光度法研究了七个对称的烷基化四齿配体3,3'-双（二吡咯基亚甲基）（H 2 L）与d-金属乙酸盐（M（AcO）2）在DMF溶液中在298.15 K下的反应。发现Helicands H2L在结构上经过预组织，可以与Co（II），Ni（II），Cu（II），Zn（II），Cd（II）和Cd（II）形成稳定的双核均二螺旋[M 2 L 2 ]。乙酸汞（II）。金属离子对配体的配位包括形成杂配[M 2 L（AcO）2 ]和纯配[M 2 L 2 ]络合物的连续步骤。[M 2 L（AcO）2在含有过量配体（c H 2 L / c M（AcO） 2 > 1）的溶液中光谱揭示了]配合物。盐浓度的增加将平衡系统转移至高配体产物[M 2 L 2 ]。反应的热力学常数在一系列络合剂中增加：Cu（II）