(η5-C5H5)Mn(CO)2(η2-C2H4) | 12108-31-5

• 英文名称: (η5-C5H5)Mn(CO)2(η2-C2H4)
• 英文别名: [Mn(η5-cyclopentadienyl)(CO)2(η2-ethene)]
• CAS: 12108-31-5
• 化学式: C₉H₉MnO₂
• 分子量: 204.107
• InChiKey: ZCZYKQSTVTXVTR-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：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  (η5-C5H5)Mn(CO)2(η2-C2H4) 以 gaseous matrix 为溶剂， 生成 (η5-cyclopentadienyl)dicarbonylmanganese
  参考文献：
  名称：

  CpMn（CO）3和相关衍生物的光化学：单重态和三重态CpMn（CO）2的光谱观察

  摘要：

  我们报告从（η衍生的新的光化5 -C 5 H ^ 5）的Mn（CO）3（1A），（η 5 -C 5 H ^ 4 Me）中的Mn（CO）3（图1b），（η 5 -C 5我5）的Mn（CO）3（1C），和（η 5 -茚基）的Mn（CO）3（1D）。母体三羰基（1a – d）的光解（> 261 nm，1 h），在氩气中于10 K分离，产生两种物质：预期的单线态二羰基1（η5 -L）的Mn（CO）2（1 2A - d）和分配作为三重态二羰基的附加化合物3（η 5 -L）的Mn（CO）2（3 2A - d）。密度泛函理论计算（B3LYP / LANL2DZ）支持1 2和3 2的结构分配。的自然键轨道种群分析1个图2a和3图2A解释了大的耦合的源极（Δν CO 153厘米-1的羰基的伸缩振动之间）32a。即使在低至10 K的温度下，三重态异构体（3 2）也是亚稳态的。我们使用色散动力学分析确定了热异构化3

  DOI：

  10.1021/om200555e
• 作为产物：
  描述：

  三羰基(η-环戊二烯基)合锰 、 乙烯 以 further solvent(s) 为溶剂， 以90%的产率得到(η5-C5H5)Mn(CO)2(η2-C2H4)
  参考文献：
  名称：

  In Situ NMR Observations of the Photolysis of Cymantrene and Methylcymantrene in Supercritical Fluids:  A New Technique Using High-Pressure NMR

  摘要：

  The in situ photolytic exchange of ethylene and hydrogen for carbon monoxide on cymantrene (CpMn(CO)(3), Cp = eta(5)-cyclopentadienyl) and methylcymantrene (MeCpMn(CO)(3), MeCp = monomethyl-eta(5)-cyclopentadienyl) dissolved in subcritical and supercritical solvents (CO2 and ethylene) was investigated by high-resolution, high-pressure H-1 NMR over the temperature range from -40 to 150 degrees C and a pressure range from 35 to 2600 bar. Photolytic substitution of ethylene for CO proceeded to completion under all conditions investigated, and only one ethylene was observed to substitute for CO on the manganese complexes even in neat ethylene under extreme conditions of pressure and temperature. Only small amounts of dihydrogen were observed to substitute for CO on cymantrene at 35 degrees C in a binary solvent mixture of CO2/H-2 during photolysis. The H-1 chemical shifts of the manganese complexes and their ethylene substituted products were found to be linearly dependent on density with temperature and solvent dependence also observed, The spin-lattice relaxation times (T-1) of all the solvent and solute species were observed to be inversely proportional to the density of the solvent over the range of conditions investigated, Temperature and concentration dependent phase behavior and solute saturation were also determined for the methylcymantrene and MeCpMn(CO)(2)(eta(2)-C2H4) solutes in SCF ethylene. These results represent the first NMR detected in situ photolysis study of organometallics in SCF and demonstrate the utility of this technique.

  DOI：

  10.1021/ja9711876

文献信息

• Weber, Lothar; Lücke, Ewald, Organometallics, 1986, vol. 5, # 10, p. 2114 - 2116
  作者：Weber, Lothar、Lücke, Ewald

  DOI：——

  日期：——