1-hydronaphthyl radical | 37889-56-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-hydronaphthyl radical
• 英文别名: 1,4-dihydro-naphthalen-1-yl；1H-naphthalenuyl；α-Hydronaphthyl-radikal；α-Hydronaphtyl-Radikal；1-Hydronaphthyl-Radikal；1-Hydro-naphtylradikal
• CAS: 37889-56-8；22852-96-6
• 化学式: C₁₀H₉
• 分子量: 129.181
• InChiKey: LSRYDXKYMCAGFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1,2-二氢萘 生成 1-hydronaphthyl radical
  参考文献：
  名称：

  Optical Studies of Hydronaphthyl Radicals Embedded in Dihydronaphthalene Crystal

  摘要：

  DOI：

  10.1080/00268948108072701

文献信息

• Spectroscopic and Thermochemical Consequences of Site-Specific H-Atom Addition to Naphthalene
  作者：Joshua A. Sebree、Vadim V. Kislov、Alexander M. Mebel、Timothy S. Zwier

  DOI：10.1021/jp103793e

  日期：2010.6.3

  Vibronic spectra of doublet-doublet transitions of 1-hydronaphthyl (1HN), 2-hydronaphthyl (2HN), and 1,2,3-trihydronaphthyl (THN, tetralyl) radicals have been recorded under jet-cooled conditions. Transitions due to the two C10H9 isomers were identified and assigned based on the choice of radical precursor, visible-visible hole-burning spectroscopy, comparison of observed vibronic transitions with calculation, and photoionization efficiency scans. The latter provided accurate ionization potentials for the three free radicals (IP(IHN) = 6.570 eV, IP(2HN) = 6.487 eV, IP(THN) = 6.620 eV. errors +/-0.002 eV). A thermochemical cycle is used to extract from these ionization potentials the C-H bond dissociation energy (BDE) of 1HN at the 1-position of 121.2 +/- 2 kJ/mol. Using proton affinities of 2HN and THN calculated at the G3(MP2, CC)//B3LYP/6-311G** level of theory. the corresponding C-H BDEs of 2HN at the 2-carbon (103.6 +/- 2 kJ/mol) and of THN at the 3-position (168 +/- 3 kJ/mol) are derived. The possible role played by these hydronaphthyl radicals in Titan's atmosphere. the interstellar medium, and combustion are briefly discussed.
• Optical Studies of Hydronaphthyl Radicals Embedded in Dihydronaphthalene Crystal
  作者：T. Nakayama、S. J. Sheng

  DOI：10.1080/00268948108072701

  日期：1981.7