Ru(C≡CC₆H₄-4-NO₂)(κ²-dppf)(η⁵-C₅H₅) | 1429770-33-1

• 英文名称: Ru(C≡CC₆H₄-4-NO₂)(κ²-dppf)(η⁵-C₅H₅)
• 英文别名: Ru(C≡CC₆H₄-4-NO₂)(1,2-bis(diphenylphosphino)ferrocene)(η⁵-C₅H₅)
• CAS: 1429770-33-1
• 化学式: C₄₇H₃₇FeNO₂P₂Ru
• 分子量: 866.681
• InChiKey: DYDSFLPARJHWOZ-UHFFFAOYSA-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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  chloro(η5-cyclopentadienyl)(1,1'-bis(diphenylphosphino)ferrocene)ruthenium(II) 、 1-乙炔基-4-硝基苯 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 0.25h， 以77%的产率得到Ru(C≡CC₆H₄-4-NO₂)(κ²-dppf)(η⁵-C₅H₅)
  参考文献：
  名称：

  Organometallic complexes for nonlinear optics. 52. Syntheses, structural, spectroscopic, quadratic nonlinear optical, and theoretical studies of Ru(C2C6H4R-4)(κ2-dppf)(η5-C5H5) (R = H, NO2)

  摘要：

  The synthesis of Ru(C=CC6H4-4-NO2)(kappa(2)-dPPf)(eta(5)-C5H5) (1) is reported, together with spectroscopic, X-ray structural, linear optical and quadratic nonlinear optical (NLO) studies of 1 and Ru(C CPh) (kappa(2)-dppf)(eta(5)-C5H5) (2), the last-mentioned using the hyper-Rayleigh scattering technique at 1064 nm. Quadratic nonlinearities for these dppf-containing complexes are comparable to those of their dppe-containing analogues and significantly greater than carbonyl-containing analogues. The linear optical and quadratic NLO properties of I, 2 and their dppe-containing analogues have been rationalized by time-dependent density functional theory calculations. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2012.12.039