indium monoxide radical | 12136-26-4

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 后过渡金属有机物
• 英文名称: indium monoxide radical
• 英文别名: indium monoxide；Indium-oxygen；oxoindium
• CAS: 12136-26-4；12672-71-8
• 化学式: InO
• 分子量: 130.819
• InChiKey: NQBRDZOHGALQCB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  2
• 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：
  1

反应信息

• 作为产物：
  描述：

  indium 、 一氧化二氮 以 gaseous matrix 为溶剂， 生成 indium monoxide radical
  参考文献：
  名称：

  Yarkov, A. V.; Shevel'kov, V. F.; Mal'tsev, A. A., Russian Journal of Inorganic Chemistry, 1980, vol. 25, p. 936 - 937

  摘要：

  DOI：

文献信息

• Electron spin resonance matrix isolation studies of 27Al16,17O, 69,71Ga16,17O and 115In16,17O: Observed hyperfine interactions compared with <i>ab initio</i> theoretical results
  作者：Lon B. Knight、Thomas J. Kirk、John Herlong、John G. Kaup、E. R. Davidson

  DOI：10.1063/1.475164

  日期：1997.11.8

  Electron spin resonance (ESR) studies are reported for Al16,17O, Ga16,17O, and In16,17O isolated in neon matrices at 4 K. Except for Al16O, no previous ESR measurements have been reported for these X 2Σ diatomic radicals. The pulsed laser vaporization of the metals in the presence of O162 and O172 produced high quality ESR spectra of these metal oxide radicals whose nuclear hyperfine interactions (A tensors) were fully resolved for both the metal and oxygen nuclei. An analysis of the experimental spin densities in combination with different types of theoretical calculations provided detailed information concerning the electronic structure trends going down this metal oxide group. Increased p-orbital spin density on oxygen was observed for the heavier metal oxide radicals. Nonrelativistic ab initio calculations with an extended basis set and the UB3LYP method reproduced the trends in the isotropic and dipolar hyperfine interactions. All-electron CI calculations, restricted open-shell Hartree–Fock (ROHF) wave functions, and unrestricted Hartree–Fock wave functions gave results very different from experiment and from each other for the isotropic interaction. All calculations were in fair agreement with each other for the dipolar interaction and provided an assignment of the sign for that term.
• Yarkov, A. V.; Shevel'kov, V. F.; Mal'tsev, A. A., Russian Journal of Inorganic Chemistry, 1980, vol. 25, p. 936 - 937
  作者：Yarkov, A. V.、Shevel'kov, V. F.、Mal'tsev, A. A.

  DOI：——

  日期：——