Cobalt(1+), carbonyl- | 113839-28-4

• 英文名称: Cobalt(1+), carbonyl-
• 英文别名: cobalt monocarbonyl cation；cobalt carbonyl ion
• CAS: 113839-28-4；28963-35-1
• 化学式: CCoO
• 分子量: 87.0036
• InChiKey: JBGFVCRSPKQFOT-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

• 作为反应物：
  描述：

  Cobalt(1+), carbonyl- 在 甲胺 作用下， 以 gas 为溶剂， 生成 一氧化碳
  参考文献：
  名称：

  在溶液和气相中形成过渡金属-酰胺键的相似性：钴离子化学与胺的离子回旋共振研究

  摘要：

  Etude du mecanisme des reactorion-molecule de type Co(CO) x + et CoNO(CO) 2 + (x=0-3) avec les amines primaires,secondaires et tertiaires。Formation d'intermediaires amides secondaires et tertiaires

  DOI：

  10.1021/ja00316a021
• 作为产物：
  描述：

  以30.4%的产率得到Cobalt(1+), carbonyl-
  参考文献：
  名称：

  Strobel; Ridge, Inorganic Chemistry, 1988, vol. 27, # 5, p. 891 - 893

  摘要：

  DOI：

文献信息

• Gas-Phase Reactivity of Selected Transition Metal Cations with CO and CO₂ and the Formation of Metal Dications Using a Sputter Ion Source
  作者：Jamie Herman、Jeremy D. Foutch、Gustavo E. Davico

  DOI：10.1021/jp067777k

  日期：2007.4.1

  selected reactions as a tool to further understand the reaction mechanisms, thermochemistry, and reaction kinetics. Reactions with CO are slow and typically yield complexes of the form M(CO)n+ (n = 1-2), with the second CO molecule appearing to be added faster than the first one. Reactions with CO2 also yield the formation of clusters; however, in the case of Ti+, the reaction produces the oxide TiO+

  使用流动的余辉仪器测量所选第一排过渡金属离子（Ti +，V +，Fe +，Co +，Ni +，Cu +，Zn +）以及CO和CO2的气相反应的反应产物和速率。还介绍和讨论了形成的产物的形成和描述以及反应机理。从头算就可以用来为选定的反应生成势能表面图，以作为进一步了解反应机理，热化学和反应动力学的工具。与CO的反应缓慢，通常会生成M（CO）n +（n = 1-2）形式的配合物，第二个CO分子的添加速度似乎快于第一个。与二氧化碳的反应也会产生团簇的形成。然而，在Ti +的情况下，该反应有效地产生了氧化物TiO +离子。一个有趣的发现是金属双电荷离子的形成。通过改变溅射离子源中的电离条件，很容易获得一些指示剂作为主要离子。我们正在提出一种电离机制，以形成指征。
• Product kinetic energy release distributions as a probe of the energetics and mechanisms of organometallic reactions involving the formation of metallacyclobutanes in the gas phase
  作者：Petra A. M. Van Koppen、Denley B. Jacobson、Andreas Illies、Michael T. Bowers、Maureen Hanratty、J. L. Beauchamp

  DOI：10.1021/ja00188a007

  日期：1989.3
• Gas-phase chemistry of first-row transition-metal- and metal-containing ions with alkyl cyanides
  作者：Richard M. Stepnowski、John Allison

  DOI：10.1021/om00100a003

  日期：1988.10
• 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.