[(C5H5)Fe(C5H4COCH=CHC6H4NEt2)] | 252961-87-8

• 英文名称: [(C5H5)Fe(C5H4COCH=CHC6H4NEt2)]
• CAS: 252961-87-8
• 化学式: C₂₃H₂₅FeNO
• 分子量: 387.305
• InChiKey: WZOCPPQPOZOMOO-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  tetrafluoroboric acid diethyletherate 、 [(C5H5)Fe(C5H4COCH=CHC6H4NEt2)] 以 乙腈 为溶剂， 以90%的产率得到[(C5H5)Fe(C5H4COCH=CHC6H4NHEt2)][BF4]
  参考文献：
  名称：

  From Calcium Interaction to Calcium Electrochemical Detection by [(C₅H₅)Fe(C₅H₄COCHCHC₆H₄NEt₂)] and Its Two Novel Structurally Characterized Derivatives

  摘要：

  [(C5H5)Fe(C5H4COCH=CHC6H4NEt2)] (1) has been electrochemically evaluated toward different cations in solution. Calcium sensing by this compound and its two new derivatives [(C5H5)Fe(C5H4CO(CH=CH)(2)C6H4NMe2)] (2) and [(C5H5)Fe(C5H4CH=CHCOCH=CHC6H4NEt2)] (3) that exhibit a conjugated link between the ferrocene unit and the nitrogen atom has been thoroughly examined. Compounds 2 and 3 have been structurally characterized by single-crystal X-ray diffraction studies. The three related protonated species [1H][BF4] (4), [2H][BF4] (5), and [3H][BF4] (6) have been isolated in a good yield. NMR experiments clearly established that calcium interaction occurs in the vicinity of the carbonyl group, and mass spectrometry studies confirmed that this interaction, which involves several ligand-Ca2+ adducts, is complex. A combination of electrochemical and NMR experiments highlighted an original salt influence on the electrochemical calcium sensing result.

  DOI：

  10.1021/ic0345828
• 作为产物：
  描述：

  乙酰基二茂铁 、 N,N-二乙基-4-氨基苯甲醛 在 NaOH 作用下， 以 乙醇 为溶剂， 以82%的产率得到[(C5H5)Fe(C5H4COCH=CHC6H4NEt2)]
  参考文献：
  名称：

  From Calcium Interaction to Calcium Electrochemical Detection by [(C₅H₅)Fe(C₅H₄COCHCHC₆H₄NEt₂)] and Its Two Novel Structurally Characterized Derivatives

  摘要：

  [(C5H5)Fe(C5H4COCH=CHC6H4NEt2)] (1) has been electrochemically evaluated toward different cations in solution. Calcium sensing by this compound and its two new derivatives [(C5H5)Fe(C5H4CO(CH=CH)(2)C6H4NMe2)] (2) and [(C5H5)Fe(C5H4CH=CHCOCH=CHC6H4NEt2)] (3) that exhibit a conjugated link between the ferrocene unit and the nitrogen atom has been thoroughly examined. Compounds 2 and 3 have been structurally characterized by single-crystal X-ray diffraction studies. The three related protonated species [1H][BF4] (4), [2H][BF4] (5), and [3H][BF4] (6) have been isolated in a good yield. NMR experiments clearly established that calcium interaction occurs in the vicinity of the carbonyl group, and mass spectrometry studies confirmed that this interaction, which involves several ligand-Ca2+ adducts, is complex. A combination of electrochemical and NMR experiments highlighted an original salt influence on the electrochemical calcium sensing result.

  DOI：

  10.1021/ic0345828

文献信息

• Monosubstituted ferrocenyl chalcones: Effect of structural changes upon the ability to detect calcium by absorption spectroscopy
  作者：Jérôme Maynadié、Béatrice Delavaux-Nicot、Dominique Lavabre、Suzanne Fery-Forgues

  DOI：10.1016/j.jorganchem.2005.11.021

  日期：2006.3

  chalcone-like derivatives are presented. This study confirms that while the interaction of ligands 1–3 with calcium is centred on the CO group, the interaction of ligand 4 with calcium is aza-centered. The strength of these interactions was examined by processing the UV/vis absorption data with a curve fitting model. Remarkably, in the case of compound 4, the set of association constants issued from

  我们显示如何在二茂铁基查尔酮[（C 5 H 5）Fe（C 5 H 4 COCHCHC 6 H 4 NEt 2）]（1）的基本框架中的结构变化如何诱导不同的通过紫外/可见吸收光谱法检测钙的能力。特别地，化合物1及其衍生物（2）和（3））在共轭链中加入一个附加的乙烯单元，就高氯酸钙而言，可以特异性检测三氟甲磺酸钙。提出了与这些查尔酮样衍生物的空前行为有关的研究。这项研究证实，尽管配体的相互作用1 - 3与钙的CO基团为中心，配位体的相互作用4与钙是氮杂-居中。通过使用曲线拟合模型处理UV / vis吸收数据来检查这些相互作用的强度。值得注意的是，在化合物4的情况下，通过处理吸收数据发出的一组关联常数已成功用于拟合NMR数据。此外，质谱实验中涉及的化合物的相互作用的不同物种的形成提供了强有力的支持1 - 4与钙。这项工作强调了考虑所用盐的性质以及阳离子检测过程中的实验条件的重要性。