2-降冰片基 | 30967-37-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 2-降冰片基
• 英文名称: 2-norbornyl
• 英文别名: norbornan-2-yl；<2.2.1>Bicycloheptyl-2；2-Norbornyl-Radikal；2-Norbornylradikal；2-Norbornyl radical
• CAS: 30967-37-4
• 化学式: C₇H₁₁
• 分子量: 95.1643
• InChiKey: WVKPYYLOFMTDHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.86
• 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：

  降莰烷 生成 2-降冰片基
  参考文献：
  名称：

  C−H Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study

  摘要：

  Gas-phase C-H bond dissociation enthalpies (BDEs) in norbornane were determined by quantum chemistry calculations and the C2-H BDE was experimentally obtained for the first time by time-resolved photoacoustic calorimetry. CBS-Q and CBS-QB3 methods were used to derive the values DH degrees(C1-H) = 449 kJ mol(-1), DH degrees(C7-H) = 439 kJ mol(-1), and DH degrees(C2-H) = 413 kJ mol(-1). The experimental result DH degrees(C2-H) = 414.6 +/- 5.4 kJ mol(-1) is in excellent agreement with the theoretical value. The trend DH degrees(C1-H) > DH degrees(C7-H) > DH degrees(C2-H) is discussed.

  DOI：

  10.1021/ol800333q

文献信息

• C−H Bond Dissociation Enthalpies in Norbornane. An Experimental and Computational Study
  作者：Paulo M. Nunes、Sílvia G. Estácio、Gustavo T. Lopes、Benedito J. Costa Cabral、Rui M. Borges dos Santos、José A. Martinho Simões

  DOI：10.1021/ol800333q

  日期：2008.4.1

  Gas-phase C-H bond dissociation enthalpies (BDEs) in norbornane were determined by quantum chemistry calculations and the C2-H BDE was experimentally obtained for the first time by time-resolved photoacoustic calorimetry. CBS-Q and CBS-QB3 methods were used to derive the values DH degrees(C1-H) = 449 kJ mol(-1), DH degrees(C7-H) = 439 kJ mol(-1), and DH degrees(C2-H) = 413 kJ mol(-1). The experimental result DH degrees(C2-H) = 414.6 +/- 5.4 kJ mol(-1) is in excellent agreement with the theoretical value. The trend DH degrees(C1-H) > DH degrees(C7-H) > DH degrees(C2-H) is discussed.