aquatrifluoro(1,10-phenanthroline)manganese(III) monohydrate | 1020542-83-9

• 英文名称: aquatrifluoro(1,10-phenanthroline)manganese(III) monohydrate
• CAS: 1020542-83-9
• 化学式: C₁₂H₁₀F₃MnN₂O*H₂O
• 分子量: 328.173
• InChiKey: HITJTKKTPWHOPA-UHFFFAOYSA-K

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：
  None

反应信息

• 作为产物：
  描述：

  manganite 、 1,10-菲罗啉 在 HF 作用下， 以 乙醇 、 氢氟酸 、 水 为溶剂， 以71.4%的产率得到aquatrifluoro(1,10-phenanthroline)manganese(III) monohydrate
  参考文献：
  名称：

  Bhattacharjee, Manabendra N.; Chaudhuri, Mihir K.; Dutta Purkayastha, Ranendra N., Inorganic Chemistry, 1989, vol. 28, # 19, p. 3747 - 3752

  摘要：

  DOI：

文献信息

• Fluoromanganese(III) complex of phenanthroline. Distortion isomers of Mn(phen)F3(H2O) stabilised by intermolecular interactions – Crystal structures, electronic spectra and DFT calculations
  作者：A.R. Biju、M.V. Rajasekharan

  DOI：10.1016/j.molstruc.2007.05.028

  日期：2008.3

  Crystals of Mn(phen)F-3(H2O) and its monohydrate which cocrystallise from solution contain distortion isomers of the Mn(III) fluoro complex. Intermolecular H-bonding involving the coordinated fluoride ions and water molecules influence the Mn-F distances. This has an indirect effect on the axial bond lengths which are already weakened by a static Jahn-Teller effect. Electronic spectral band positions are compared with predictions of density functional theory. It is found that the lowest energy transition is in poor agreement, while the higher energy transitions are in fair agreement with the calculation for the isolated molecule. The packing of the Mn(III) complex molecules are very similar in the two crystals leading to the formation of channels which are occupied by water molecules in the hydrate. (c) 2007 Elsevier B.V. All rights reserved.