Methane hy-drate

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机氧化物
• 英文名称: Methane hy-drate
• 英文别名: methane;hydrate
• 化学式: C₄O
• 分子量: 64.0434
• InChiKey: DYQKRFUJXRGRIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.72
• 重原子数：
  5
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  氧气 、 carbon cluster 以 gas 为溶剂， 生成 carbon 、 carbon 、 Methane hy-drate
  参考文献：
  名称：

  Carbon cluster cations with up to 84 atoms: structures, formation mechanism, and reactivity

  摘要：

  Carbon clusters are generated by laser desorption. Mass-selected beams are then pulse injected into an ion chromatography (IC) device. This device temporally and spatially separates the beam into its isomeric components. Arrival time distributions (ATDs) are then measured at the detector. From these distributions, accurate mobilities are obtained for each isomeric component, along with the fractional abundance of each isomer. Different isomer structures are calculated using quantum chemical methods. A Monte Carlo technique uses these structures to obtain accurate theoretical mobilities. Comparison of theory with experiment allows unambiguous structural assignment of the various families of isomers present in the cluster beam. The results indicate that, for carbon cluster cations, linear structures exist up to C-10+. Several families of planar ring systems begin with monocyclic rings (ring I), which first appear at C-7+ and persist beyond C40+. Bicyclic rings (ring II) are first observed at C21+ and persist beyond C40+, followed by tricyclic rings (ring III, initiated at C30+) and tetracyclic rings (ring IV, initiated at C40+). A 3-dimensional family we label as 3-D rings begins at C29+, whose structure is not yet unambiguously assigned. This family never exceeds 5% of the ions at any cluster size. Finally, the first fullerene is observed at C30+, with this family dominating above C50+. The growth pattern of carbon, beginning with C atoms, is shown to be linear --> monocyclic rings --> polycyclic rings --> fullerenes. No graphitic or ''cup'' shaped isomers are observed, eliminating these species as building blocks for fullerenes. Our structural data, when coupled with recently published annealing studies, indicate that fullerenes are formed from isomerization of hot planar ring systems and that monocyclic rings and fullerenes are close in energy between C30+ and C36+ with fullerenes dominating above C36+. Reactions Of C-7+ to C-15+ with O2 and NO are reported and indicate that linear chains are generally much more reactive than rings. Finally, C60 and C70 are made with up to four positive charges but retain the fullerene cage structure.

  DOI：

  10.1021/j100133a011