nona-1,2,3,4,5,6,7,8-octaen-1-one | 161585-23-5

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 卡宾型1,3-偶极化合物
• 英文名称: nona-1,2,3,4,5,6,7,8-octaen-1-one
• CAS: 161585-23-5
• 化学式: C₉O
• 分子量: 124.098
• InChiKey: ZUGKIQCRTZHRDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.77
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  水 、 甲烷 以 solid matrix 为溶剂， 生成 hepta-1,2,3,4,5,6-hexaen-1-one 、 nona-1,2,3,4,5,6,7,8-octaen-1-one 、 penta-1,2,3,4-tetraen-1-one 、 亚乙烯基,羰基-(9CI) 、 tricarbon monoxide
  参考文献：
  名称：

  Complexes of Linear Carbon Clusters with Water

  摘要：

  The complexes of linear C-n (n = 4-9) carbon clusters with water have been formed in argon matrices and studied via FTIR spectroscopy. In most complexes, the CC stretching mode bands are shifted to the blue from the respective C-n carbon cluster bands, and the OH stretching frequencies are shifted to the red. The observed shifts compare well with displacements predicted by density functional theory calculations. Isotopic C-12/C-13 substitution has been used to confirm the vibrational assignments of the C-5. H2O and C-6. H2O complexes, With higher water concentrations in the matrix, bands appear that are assigned to complexes with more than one water molecule, such as H2O . C-3. H2O, C-3.(H2O)(2), and H2O . C-3.(H2O)(2). Photolysis of the complexes leads to a number of CnO species, such as C5O, C7O, and C9O, for which band assignments are proposed. The implications of these results for the production of molecules on grains in the interstellar medium are discussed.

  DOI：

  10.1021/jp9936906

文献信息

• Complexes of Linear Carbon Clusters with Water
  作者：Mark Dibben、Jan Szczepanski、Christine Wehlburg、Martin Vala

  DOI：10.1021/jp9936906

  日期：2000.4.1

  The complexes of linear C-n (n = 4-9) carbon clusters with water have been formed in argon matrices and studied via FTIR spectroscopy. In most complexes, the CC stretching mode bands are shifted to the blue from the respective C-n carbon cluster bands, and the OH stretching frequencies are shifted to the red. The observed shifts compare well with displacements predicted by density functional theory calculations. Isotopic C-12/C-13 substitution has been used to confirm the vibrational assignments of the C-5. H2O and C-6. H2O complexes, With higher water concentrations in the matrix, bands appear that are assigned to complexes with more than one water molecule, such as H2O . C-3. H2O, C-3.(H2O)(2), and H2O . C-3.(H2O)(2). Photolysis of the complexes leads to a number of CnO species, such as C5O, C7O, and C9O, for which band assignments are proposed. The implications of these results for the production of molecules on grains in the interstellar medium are discussed.