| 1161950-93-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1161950-93-1
• 化学式: C₆H₆*Co
• 分子量: 137.107
• InChiKey: RZNHBFRFWGJSDR-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

• 作为产物：
  描述：

  环己烷 、 钴 以 neat (no solvent, gas phase) 为溶剂， 生成 氢气 、 、 、
  参考文献：
  名称：

  钴离子 Co1-4+ 和 Co4(CO)n+ 与环己烷的反应：CH 活化作为簇大小和配体取代的函数

  摘要：

  环己烷与 Co + 、Co 2 + 、Co 3 + 、Co 4 (CO) n + (n=0−12)、Ir 2 + 和 Ir 3 + 的双分子气相反应的速率常数和产物分布为报道。除了 Co 2 + 和 Co 4 (CO) n + (n=2-4, 8-12) 之外的所有离子都以可观察到的速率反应。在大多数情况下，主要产物是与金属簇结合的 C 6 H 6 。观察到的 Co + 反应产物和 Co 2 + 反应失败与先前报道的结果一致

  DOI：

  10.1021/ja00007a009

文献信息

• Structure and Reactivity Studies of CoHNO⁺ in the Gas Phase
  作者：Huiping Chen、Denley B. Jacobson、Ben S. Freiser

  DOI：10.1021/jp991791y

  日期：1999.12.1

  The structure and energetics of three CoHNO+ isomers [HCo(NO)(+) (1), Co(HNO)(+) (2), Co(NOH)(+) (3)] were probed by using density functional theory (DFT). Theory predicts that 2 is the most stable structure with 1 and 3 14.1 and 15.4 kcal/mol less stable. We were unable to locate the transition states for 2 --> 1 and 2 --> 3 conversions. DFT calculations predict D-o(CoH+-NO) = 34.6 kcal/mol and D-o(Co+-HNO) = 45.5 kcal/mol. The gas-phase ion chemistry of CoHNO+ was also studied by using Fourier transform ion cyclotron resonance (FTICR) mass spectrometry. CID and SORI-CID of CoHNO+ yield competitive formation of Co+, CoH+, and CoNO+. These results suggest that the barrier for 2 --> 1 conversion is less than 45.5 kcal/mol. Reactions with simple molecules were dominated by NO and HNO displacements. Potential energy surface diagrams are presented to explain these displacement reactions. Surprisingly, CoHNO+ reacts with methane by dehydrogenation to yield CoCH3NO+. Studies suggest CH3CoNO+ rather than Co(CH3NO)(+) as the structure for this ion.