Ru(C≡CC≡CPh)(dppe)Cp* | 1397970-63-6

• 英文名称: Ru(C≡CC≡CPh)(dppe)Cp*
• 英文别名: Ru(II)(phenylbutadiyne(-H))(dppe)Cp*
• CAS: 1397970-63-6
• 化学式: C₄₆H₄₄P₂Ru
• 分子量: 759.873
• InChiKey: YQVBOZBQTKUVAR-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：
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• 环数：
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• 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

• 作为反应物：
  描述：

  Ru(C≡CC≡CPh)(dppe)Cp* 、 7,7,8,8-四氰基对苯二醌二甲烷 以 四氢呋喃 为溶剂， 反应 1.0h， 以73%的产率得到Ru{C≡CC[CPh=C(CN)₂]=C₆H₄=C(CN)₂}(dppe)Cp*
  参考文献：
  名称：

  7,7,8,8-四甲基氨基喹二甲烷与聚炔基钌和铁配合物的反应

  摘要：

  四氰基的（TCNQ）与钌的反应（C≡CC≡CH）（DPPE）的Cp *（5在外部（选自Ru）C≡C三键）给出η 1 - （丁二烯基）乙炔基茹{C≡CC[ CH = C（CN）2 ] = C 6 H ^ 4 = C（CN）2 }（DPPE）CP（8），其与二炔基-Ru组成的第二等效复，得到{茹（DPPE）的Cp *} {发生反应C≡CC[= C 6 H ^ 4 = C（CN）2 ] CH = CHC [= C（CN）2 ]C≡C} {茹（DPPE）的Cp *}（9）。Ph取代的配合物M {C≡CC≡CPh}（dppe）Cp *（M = Fe 6-Fe，Ru 6-Ru）和Ru {（C≡C）3 Ph}（PPh 3）2 CP（7）配有TCNQ反应，得到η 1 - （丁二烯基）ethynylsμ{C≡CC[CPh═C（CN）2 ] = C 6 H ^ 4 = C（CN）2 }（DPPE）CP（10 -Fe，10钌）和Ru

  DOI：

  10.1021/om3006728
• 作为产物：
  描述：

  pentamethylcyclopentadienyl(1,2-bis(diphenylphosphino)ethane)chlororuthenium(II) 、 trimethyl(4-phenylbuta-1,3-diyn-1-yl)silane 在 potassium fluoride 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 甲醇 、 水 为溶剂， 反应 1.0h， 以87%的产率得到Ru(C≡CC≡CPh)(dppe)Cp*
  参考文献：
  名称：

  Iron and Ruthenium σ-Polyynyls of the General Formula [{M(dppe)Cp*}–(C≡C)_n–R]^0/+ (M = Fe, Ru): An Experimental and Theoretical Investigation

  摘要：

  Two series of metal-polyynyl complexes of iron and ruthenium of general formula [{M(dppe)Cp*}-(C C)(n)-R](0/+) (M = Fe, Ru; R = H, Ph, SiMe3, Au(PPh3); n = 1-3), have been synthesized, characterized, and theoretically analyzed. The results provide a comprehensive description of the effect of the length of the conjugated carbon chain and the role of the nature of the metal atom and the terminal substituent on their neutral and oxidized states. For the latter, the spin density found on the carbon chain is a source of instability; e.g., for R = Au(PPh3), the oxidized compounds are much more accessible electrochemically than the rest of the series but are susceptible to radical attack. Of particular interest is the use of joint experimental and theoretical EPR studies, which allow elucidation of the differences of behavior within the two series. It reveals that the atomic spin density on the metal is not a sufficient criterion to evaluate EPR anisotropy but that the specific nodal properties of the frontier spin-orbitals highly influence the EPR components. The localization of the spin density on specific carbon atoms of the conjugated chain (even numbered) opens up the possibility of building extended systems by targeted radical reactions.

  DOI：

  10.1021/om300584u