(HCCCHO)Co2(CO)5(PPh3) | 90108-87-5

• 英文名称: (HCCCHO)Co2(CO)5(PPh3)
• CAS: 90108-87-5
• 化学式: C₂₆H₁₇Co₂O₆P
• 分子量: 574.378
• InChiKey: GJJZQHJIHMLSJR-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

• 作为反应物：
  描述：

  (HCCCHO)Co2(CO)5(PPh3) 在 catalyst: 18-crown-6 、 (t)BuOK 作用下， 以 四氢呋喃 为溶剂， 生成 [(E)-(HCCCHCH-C6H4-NO2-p)Co2(CO)4(PPh3)(AsPh3)]
  参考文献：
  名称：

  Synthesis and non-linear optical properties of (alkyne)dicobalt octacarbonyl complexes and their substitution derivatives

  摘要：

  A series of new donor-acceptor compounds of the form [(HCdropC-CH=CH-C6H4-X-p)Co-2(CO)(4)(L-1)(L-2)])] (2, X = Br, L-1 = L-2 = CO; 3, X = NO2, L-1 = L-2 = CO; 6, X = NO2, L-1 = CO, L-2 = PPh3; 7, X = NO2, L-1 = L-2 = PPh3; 8, X = NO2, L-1 = AsPh3, L-2 = PPh3) where X is a pi-acceptor group and the (alkyne)Co-2(CO)(4)(L-1))(L-2) moiety is a donor, has been synthesized. The different sigma-donor/pi-acceptor abilities of the ligands L-1 and L-2 allow tuning of the electronic and optical properties of complexes 2, 3 and 6-8: the hyperpolarizability values increase in the order 2 < 3 < 6 < 7 < 8. Density functional calculations reveal that the absolute values of beta do not agree with experimental results, but the general trends are consistent with experiments. The X-ray crystal structures of 2, 6, and 7 are reported. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01185-4
• 作为产物：
  描述：

  (HCCCH2OH)Co2(CO)5(PPh3) 在 oxalyl chloride 、 Et₃N 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 以28%的产率得到(HCCCHO)Co2(CO)5(PPh3)
  参考文献：
  名称：

  Synthesis and non-linear optical properties of (alkyne)dicobalt octacarbonyl complexes and their substitution derivatives

  摘要：

  A series of new donor-acceptor compounds of the form [(HCdropC-CH=CH-C6H4-X-p)Co-2(CO)(4)(L-1)(L-2)])] (2, X = Br, L-1 = L-2 = CO; 3, X = NO2, L-1 = L-2 = CO; 6, X = NO2, L-1 = CO, L-2 = PPh3; 7, X = NO2, L-1 = L-2 = PPh3; 8, X = NO2, L-1 = AsPh3, L-2 = PPh3) where X is a pi-acceptor group and the (alkyne)Co-2(CO)(4)(L-1))(L-2) moiety is a donor, has been synthesized. The different sigma-donor/pi-acceptor abilities of the ligands L-1 and L-2 allow tuning of the electronic and optical properties of complexes 2, 3 and 6-8: the hyperpolarizability values increase in the order 2 < 3 < 6 < 7 < 8. Density functional calculations reveal that the absolute values of beta do not agree with experimental results, but the general trends are consistent with experiments. The X-ray crystal structures of 2, 6, and 7 are reported. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01185-4