chloride carbon monoxide | 41976-93-6

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 卤代有机物
• 英文名称: chloride carbon monoxide
• 英文别名: Chloromethanone；chloromethanone
• CAS: 41976-93-6
• 化学式: CClO
• 分子量: 63.4634
• InChiKey: UPNHTCXGNVDMPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  四氯化碳 、 一氧化碳 以 gaseous matrix 为溶剂， 生成 chloride carbon monoxide
  参考文献：
  名称：

  Anion photoelectron spectroscopy and ab initio calculations of the gas phase chloride–carbon monoxide complex: Cl−⋯CO

  摘要：

  The first experimental anion photoelectron spectrum of the chloride-carbon monoxide complex is presented in combination with supporting ab initio calculations at the MP2 level of theory. The calculations reveal a previously unreported minimum for the neutral radical, namely the van der Waals Cl center dot center dot center dot OC linear complex. The experimental spectral feature is assigned to transitions from a Cl center dot center dot center dot CO bent van der Waals complex to the linear Cl center dot center dot center dot CO neutral van der Waals radical. A stabilisation energy of 0.16 +/- 0.01 eV is determined from the spectrum which is in line with the predicted cluster binding energies of 3.5 kcal mol (1) (0.15 eV) for the anion complex. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.cplett.2011.01.034

文献信息

• Anion photoelectron spectroscopy and ab initio calculations of the gas phase chloride–carbon monoxide complex: Cl−⋯CO
  作者：K.M. Lapere、R.J. LaMacchia、L.H. Quak、A.J. McKinley、D.A. Wild

  DOI：10.1016/j.cplett.2011.01.034

  日期：2011.2

  The first experimental anion photoelectron spectrum of the chloride-carbon monoxide complex is presented in combination with supporting ab initio calculations at the MP2 level of theory. The calculations reveal a previously unreported minimum for the neutral radical, namely the van der Waals Cl center dot center dot center dot OC linear complex. The experimental spectral feature is assigned to transitions from a Cl center dot center dot center dot CO bent van der Waals complex to the linear Cl center dot center dot center dot CO neutral van der Waals radical. A stabilisation energy of 0.16 +/- 0.01 eV is determined from the spectrum which is in line with the predicted cluster binding energies of 3.5 kcal mol (1) (0.15 eV) for the anion complex. (C) 2011 Elsevier B. V. All rights reserved.