Ru(CC-(5-nitro-2-thienyl))(PPh3)2(η(5)-C5H5) | 189190-61-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: Ru(CC-(5-nitro-2-thienyl))(PPh3)2(η(5)-C5H5)
• 英文别名: Ru(CCC4H2SNO2)(PPh3)2(η(5)-C5H5)；[Ru(2-CCC4H2S-5-NO2)(PPh3)2(Cp)]；cyclopenta-1,3-diene;2-ethynyl-5-nitrothiophene;ruthenium(2+);triphenylphosphane
• CAS: 189190-61-2
• 化学式: C₄₇H₃₇NO₂P₂RuS
• 分子量: 842.9
• InChiKey: QTCXXJHYAGIZKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  二(三苯基膦)环戊二烯基氯化钌(II) 、 2-ethynyl-5-nitrothiophene 在 NH₄PF₆ 、 NaOMe 作用下， 以 甲醇 为溶剂， 以37%的产率得到Ru(CC-(5-nitro-2-thienyl))(PPh3)2(η(5)-C5H5)
  参考文献：
  名称：

  Syntheses and Reactivity of Ruthenium σ-Pyridylacetylides

  摘要：

  Ruthenium sigma-acetylides containing a dangling pyridine were synthesized from the reactions of CpRu(L)(2)Cl (L = PPh3, 1/2 (C5H4PPh2)(2)Fe) with 4-ethynylpyridine, (E)-1-(4-ethynylphenyl)-2-(4-pyridyl)ethylene, or 4-(ethynylphenyl)(4-pyridyl)acetylene in the presence of NH4+PF6- followed by deprotonation with a base. The dangling pyridine can be protonated, methylated, or ligated to tungsten carbonyl fragments. The ruthenium donor to the pyridinium acceptor charge-transfer absorption appears at longer wavelength as the conjugation chain becomes longer. The quadratic hyperpolarizabilities of the methylated derivatives were determined using the hyper Rayleigh scattering method. X-ray analysis was employed to examine the structure of the dinuclear complex Ru(C=CC5H4N{W(CO)(4)(PPh3)})(eta(2)-dppf)(eta(5)-C5H5) (dppf = 1,1'-bis(diphenylphosphino)ferrocene).

  DOI：

  10.1021/om9610657

文献信息

• Mono(η⁵-cyclopentadienyl)metal(II) Complexes with Thienyl Acetylide Chromophores: Synthesis, Electrochemical Studies, and First Hyperpolarizabilities
  作者：Tiago J. L. Silva、Paulo J. Mendes、Ana M. Santos、M. Helena Garcia、M. Paula Robalo、J. P. Prates Ramalho、A. J. Palace Carvalho、Marina Büchert、Christian Wittenburg、Jürgen Heck

  DOI：10.1021/om4001204

  日期：2014.9.22

  optical properties in these complexes. In this series, the complexity of the push–pull systems is revealed; even so, several trends in the second-order hyperpolarizability can still be recognized. In particular, the overall data seem to indicate that the existence of other electronic transitions in addition to the main MLCT clearly controls the effectiveness of the organometallic donor ability on the second-order

  一系列单（η 5 -环戊二烯基）金属（II）配合物与硝基取代的噻吩基乙炔化通式配位体[M（η 5 -C 5 H ^ 5）（L）（C≡CC 4 H ^ 2 S} ñ NO 2）]（M =铁，L =κ 2 -DPPE，ñ = 1，2; M = RU，L =κ 2 -DPPE，2 PPH 3，ñ = 1，2; M =镍，L = PPh 3，n= 1、2）已合成，并已通过NMR，FT-IR和UV-Vis光谱进行了全面表征。通过循环伏安法研究了配合物的电化学行为。络合物的二次超极化率（β）已通过1500 nm处的超瑞利散射（HRS）测量确定。研究了不同有机金属碎片的供体能力对二次超极化率的影响，并将其与光谱和电化学数据相关联。密度泛函理论（DFT）和时变DFT（TDDFT）计算被用来更好地理解这些配合物中的二阶非线性光学性质。在本系列文章中，揭示了推挽系统的复杂性。即便如此，二阶超极化率的几种趋势仍然可以被认识到。特别是，
• Highly polarized ruthenium alkynyls with nitrothienyl substituents
  作者：Aibing Xia、John P. Selegue

  DOI：10.1016/s0020-1693(02)00763-6

  日期：2002.5

  Me(3)SiCdropCC(4)H(2)S-5-NO2 was synthesized in good yield by palladium-catalyzed cross-coupling of ethynyltrimethylsilane and 2-bromo-5-nitrothiophene or 2-iodo-5-nitrothiophene. Reactions of Me(3)SiCdropC(C4H2S)NO2 with a series of ruthenium chloride complexes [RuClLL'(Cp')] gave the alkynyls [Ru(2-CdropCC(4)H(2)S-5-NO2)LL'(Cp')] (L, L' = CO, PMe2Ph or PPh3; Cp' = C5H5 or C5Me5). These metal complexes, each with a strongly electron-donating metal center at one end and an electron-accepting organic substituent at the other end of a pi-conjugated chain, are strongly polarized and are expected to demonstrate non-linear optical activity. (C) 2002 Elsevier Science B.V. All rights reserved.