[Cr(CO)2(heptane)(η5-selenophene)] | 1046161-66-3

• 英文名称: [Cr(CO)2(heptane)(η5-selenophene)]
• CAS: 1046161-66-3
• 化学式: C₁₃H₁₉CrO₂Se
• 分子量: 338.249
• InChiKey: NYCQHRMYJWYVRS-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

• 作为产物：
  描述：

  [Cr(CO)3(η1-C2-selenophene)] 、 正庚烷 在 CO 作用下， 以 正庚烷 为溶剂， 生成 [Cr(CO)2(C,Se-C4H4Se)] 、 [Cr(CO)3(C,Se-C4H4Se)] 、 [Cr(CO)2(heptane)(η5-selenophene)]
  参考文献：
  名称：

  Photoinduced Se−C Insertion Following Photolysis of (η⁵-C₄H₄Se)Cr(CO)₃. A Picosecond and Nanosecond Time-Resolved Infrared, Matrix Isolation, and DFT Investigation

  摘要：

  The photochemistry of (eta(5)-C4H4Se)Cr(CO)(3) was investigated by matrix isolation, time-resolved infrared spectroscopy, and steady-state photochemical methods. Density functional theory (DFT) was used to assist in the identification of the photoproducts. Irradiation (lambda(exc) = 406 nm) of (eta(5)-C4H4Se)Cr(CO)(3) in either an Ar or CH4 matrix at 20 K produced the selenophene ring-opened insertion product (C,SeC4H4Se)Cr(CO)(3). Further irradiation of this matrix produced the CO-loss species (C,Se-C4H4Se)Cr(CO)(2). Pulsed irradiation at 400 urn produced the CO-loss species (eta(5)-C4H4Se)Cr(CO)(2)(S) in n-heptane (S) along with the insertion products (C,Se-C4H4Se)Cr(CO)(3) and (C,Se-C4H4Se)Cr(CO)(2), both of which may have triplet character. Time-resolved measurements on the microsecond time scale confirmed that the CO-loss species (eta(5)-C4H4Se)Cr(CO)(2)(S) reacts with CO (k(2) = 5.8 x 10(6) dm(3) mol(-1) s(-1) at 298 K), while (C,Se-C4H4Se)Cr(CO)(3) and (C,Se-C4H4Se)Cr(CO)(2) do not react on this time scale. DFT calculations provide an explanation of the stability of the triplet (C,Se-C4H4Se)Cr(CO)(3) species in terms of a chromaselana-benzene structure, which is consistent with previously observed metal insertion into coordinated selenophene ligands.

  DOI：

  10.1021/om7011979