(propynal)dicobalt hexacarbonyl | 90108-86-4

• 分子结构分类: 有机化合物 - 乙炔化物
• 英文名称: (propynal)dicobalt hexacarbonyl
• 英文别名: Carbon monoxide;cobalt;prop-2-ynal
• CAS: 90108-86-4
• 化学式: C₉H₂Co₂O₇
• 分子量: 340.097
• InChiKey: GCEPRVVPRNLAEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.41
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (propynal)dicobalt hexacarbonyl 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

文献信息

• Stereoselective Pinacol Coupling of (Propargyl aldehyde)Co₂(CO)₆ Complexes
  作者：K. Lake、M. Dorrell、N. Blackman、M. A. Khan、K. M. Nicholas

  DOI：10.1021/om030392t

  日期：2003.10.1

  Propargyl aldehyde complexes, (RC⋮CCHO)Co2(CO)6 (1a−c; R = Ph, Me, H), undergo pinacol coupling with a variety of reductants, exclusively giving syn (dl)-diacetylenic diol complexes 2a−c. The X-ray structures of 2a and 2c have been determined. The free diol syn-PhC⋮C−CH(OH)CH(OH)−C⋮CPh (4a) is obtained efficiently from its cobalt complex 2a upon treatment with (NH4)2Ce(NO3)6.

  炔丙基醛配合物，（RC⋮CCHO）有限公司2（CO）6（1A - C ^ ; R =苯基中，Me，H），频哪醇离岗与多种还原剂的耦合，专门给出顺式（DL） -diacetylenic二醇络合物2A - c。已经确定了2a和2c的X射线结构。游离二醇顺-PhC⋮C-CH（OH）CH（OH）-C⋮器CPh（4A从其钴络合物有效地获得）图2A处理后用（NH 4）2 Ce（上NO 3）6。
• Cage expansion of alkyne clusters. An example of ligand assistance by alkyne substituents
  作者：Wolfgang Rohde、Jean Fischer、André De Cian

  DOI：10.1016/0022-328x(90)80207-g

  日期：1990.8
• Synthesis and non-linear optical properties of (alkyne)dicobalt octacarbonyl complexes and their substitution derivatives
  作者：In Su Lee、Dong Mok Shin、Yeohoon Yoon、Seok Min Shin、Young Keun Chung

  DOI：10.1016/s0020-1693(02)01185-4

  日期：2003.1

  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.