(η6-C6H6)Cr(CO)2(η2-C,C-2,3-dihydrofuran) | 1075700-30-9

• 英文名称: (η6-C6H6)Cr(CO)2(η2-C,C-2,3-dihydrofuran)
• 英文别名: (η6-C6H6)Cr(CO)2(η2-2,3-dihydrofuran)；BzCr(CO)2(η2-C,C-2,3-DHF)；BzCr(CO)2(η2-DHF)
• CAS: 1075700-30-9；1075700-29-6
• 化学式: C₁₂H₁₂CrO₃
• 分子量: 256.221
• InChiKey: SBIGHSVCPWETAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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

• 作为产物：
  描述：

  2,3-二氢呋喃 、 苯三羰基铬 以 环己烷 为溶剂， 生成 (η6-C6H6)Cr(CO)2(η2-C,C-2,3-dihydrofuran)
  参考文献：
  名称：

  Linkage Isomerization Reactions of M(CO)₂L Complexes (M = (η⁵-C₅H₅)Mn, (η⁵-C₅H₅)Re, or (η⁶-C₆H₆)Cr; L = 2,3-Dihydrofuran): A Step-Scan FTIR and DFT Study

  摘要：

  The linkage isomers, M(CO)(2)-(eta(1)-(O)-2,3 DHF) and M(CO)(2)-(eta(2)-(C,C)-2,3 DHF) [M = (eta(5)-C5H5)Mn, (eta(5)-C5H5)Re, (eta(6)-C6H6)Cr; DHF = dihydrofuran] are formed upon photolysis of the parent M(CO)(3) complexes in the presence of 2,3-DHF. The rearrangement of the oxygen bound to the thermodynamically favored a bound complex is followed on the millisecond to microsecond time scale using step-scan FTIR. The rate of the isomerization reaction increases in the order Re < Mn < Cr primarily due to a decrease in the activation enthalpy. The experimental data along with theoretical calculations suggest that the rearrangement proceeds intramolecularly in which the metal migrates from one functional group to another.

  DOI：

  10.1021/om800457d