1-ferrocenyl-2-(2,4-dichlorophenyl)ethylene | 1309314-86-0

• 英文名称: 1-ferrocenyl-2-(2,4-dichlorophenyl)ethylene
• CAS: 1309314-86-0；1417407-28-3；1417448-53-3
• 化学式: C₁₈H₁₄Cl₂Fe
• 分子量: 357.062
• InChiKey: BWZFVGQOSOFCHN-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

• 作为产物：
  描述：

  二茂铁甲醛 、 2,4-二氯苄醇 在 三苯基膦氢溴酸盐 、 sodium hydroxide 作用下， 以 neat (no solvent) 为溶剂， 反应 0.5h， 以74.3%的产率得到1-ferrocenyl-2-(2,4-dichlorophenyl)ethylene
  参考文献：
  名称：

  Synthesis, third-order nonlinear optical properties and theoretical analysis of vinylferrocene derivatives

  摘要：

  A series of vinylferrocene derivatives were synthesized from the reaction of ferrocenecarboxaldehyde, alcohol, and triphenylphosphonium bromide in a one-pot, solid-state reaction. Their third-order nonlinear optical (NLO) properties were evaluated in N,N-dimethylformamide at 800 nm using femtosecond degenerate four-wave mixing. The third-order NLO susceptibilities of the compounds were 2.55-3.78 x 10(-13) esu. The second-order hyperpolarizabilities of the molecules were 2.42-3.60 x 10(-31) esu. The response times were 51-98 fs. The energy of the Highest Occupied Molecular Orbital (HOMO), the Lowest Unoccupied Molecular Orbital (LUMO), the energy gap of the HOMO and LUMO (E-gap), natural charge, and molecular orbitals are performed by the Density Function Theory (OFT). The OFT study showed that the third-order NLO properties were increased with the increasing electron-withdrawing ability in accordance with the decreasing E-gap and the increasing charge transfer among the donor, pi-bridge, and the acceptor. The experiment and theoretical results show that the vinylferrocene derivatives have potential nonlinear optical applications. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.01.028