Co(benzene)(1+) | 102307-50-6

• 英文名称: Co(benzene)(1+)
• 英文别名: [Co(η-6-benzene)](1+)
• CAS: 102307-50-6
• 化学式: C₆H₆Co
• 分子量: 137.107
• InChiKey: RZNHBFRFWGJSDR-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：

  、 苯 以 neat (no solvent, gas phase) 为溶剂， 生成 Co(benzene)(1+) 、 硝基二甲基苯基
  参考文献：
  名称：

  Structure and Reactivity Studies of CoHNO⁺ in the Gas Phase

  摘要：

  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.

  DOI：

  10.1021/jp991791y

文献信息

• Reactions of cobalt ions Co1-4+ and Co4(CO)n+ with cyclohexane: C-H activation as a function of cluster size and ligand substitution
  作者：Y. H. Pan、K. Sohlberg、D. P. Ridge

  DOI：10.1021/ja00007a009

  日期：1991.3

  distributions for the bimolecular gas-phase reaction of cyclohexane with Co + , Co 2 + , Co 3 + , Co 4 (CO) n + (n=0−12), Ir 2 + , and Ir 3 + are reported. All of the ions except Co 2 + and Co 4 (CO) n + (n=2−4, 8−12) react with observable rates. In most cases the predominant product is C 6 H 6 bound to the metal cluster. Observed products of the Co + reaction and the failure of Co 2 + to react agree with previously

  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