cyclohexyl-d11 radical | 70594-57-9

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: cyclohexyl-d11 radical
• 英文别名: perdeuteriocyclohexyl radical；d11-Cyclohexylradikal；undecadeuterio-cyclohexyl
• CAS: 70594-57-9
• 化学式: C₆H₁₁
• 分子量: 94.066
• InChiKey: YUDRVAHLXDBKSR-WTVBDOPLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  6.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  全氘代环己烷 在 O(³P) atoms 作用下， 生成 cyclohexyl-d11 radical
  参考文献：
  名称：

  O(3P) + 氘代烃的动力学：对产品旋转和精细结构状态划分的影响

  摘要：

  对反应 O(3P) + CH4/CD4 和 O(3P) + 环-C6H12/C6D12 的动力学进行了实验研究。通过在 266 nm 处对 NO2 进行激光光解产生平移热 O(3P) 原子。新生产物 OH 或 OD 自由基中的旋转和精细结构状态分布由激光诱导荧光确定。氘标记的反应物证实了之前观察到的正氢化合物的产物状态分配的主要特征。从 CH4 中只能检测到 OH ν' = 0。CD4 还主要产生 OD ν' = 0，其中 ν' = 1 仅可检测到，估计分支比为 ~ 0.06。cyclo-C6H12 和 C6D12 均产生大量的 ν' = 0 和 1 产品。尽管放热趋势相反，ν′ = 0 的产物从甲烷中的旋转温度比从环己烷中的高，表明存在立体化学效应。在每种情况下发现绝对旋转能量释放基本上与氢同位素无关。有人认为，这支持了这类反应公认的共线抽象机制。尽管相关的旋转能量释放存在明显差异，但 OH

  DOI：

  10.1039/b108699p

文献信息

• Reaction Pathways Involved in the Quenching of the Photoactivated Aromatic Ketones Xanthone and 1-Azaxanthone by Polyalkylbenzenes
  作者：C. Coenjarts、J. C. Scaiano

  DOI：10.1021/ja993846f

  日期：2000.4.1

  The reactions of the photoexcited aromatic ketones, xanthone and 1-azaxanthone, with polyalkylbenzene donors yields the corresponding ketyl radicals as detected by nanosecond laser flash photolysis. On the basis of formation of these photoreduced products, the quenching of the photoexcited species is expected to occur either by a one-step hydrogen abstraction from the donor, electron transfer followed

  光激发的芳香酮、氧杂蒽酮和 1-氮杂杂蒽酮与多烷基苯供体的反应产生相应的羰基自由基，如纳秒激光闪光光解所检测到的。在这些光还原产物的形成的基础上，光激发物种的猝灭预计将通过从供体的一步氢夺取、电子转移随后从供体转移质子，或通过形成电荷转移而发生。类型在氢原子转移之前遇到复合物。研究了三线态氧杂蒽酮和三线态 1-氮杂杂蒽酮与多烷基苯供体在乙腈中的反应，以探讨三线态的性质和氧化还原性质对每个淬灭途径的相对重要性的影响。双分子速率常数的测定，
• Structure and reactivity of perfluorinated branched α-ketoradicals
  作者：B.L. Tumanskii、E.N. Shaposhnikova、E.A. Avetisyan、R.S. Sterlin

  DOI：10.1016/s0022-1139(98)00319-4

  日期：1999.6

  Fluoroaliphatic hydroxyketoradicals prepared by photochemical reduction of the corresponding α-diketones and (i-C3F7)2C⋅C(O)CF3 react with hydrogen abstraction (according to ESR data). The hydroxyketoradicals are shown to dimerize reversibly, and the dimerization rate decreases in the presence of polyfluorinated alcohols due to the formation of radical–alcohol complexes.

  氟脂hydroxyketoradicals制备由相应的α二酮的光化学还原和（我-C 3 ˚F 7）2 Ç ⋅ C（O）CF 3与夺氢反应（根据ESR数据）。羟基酮三醇可逆地二聚，由于存在自由基-醇配合物，在存在多氟醇的情况下，二聚率降低。
• Threshold energy and excitation function for the reaction of atomic hydrogen with cyclohexane
  作者：Derek Grief、Geoffrey A. Oldershaw

  DOI：10.1039/f19827801189

  日期：——

  The reaction of photochemically generated hydrogen atoms with [2H12]cyclohexane has been examined and the integral reaction probability of the abstraction reaction (1) determined at different translational energies of H*: H*+ C6D12→ HD + C6D11. (1) The phenomenological threshold energy of reaction (1) is 39 ± 4 kJ mol–1. Measurements of the moderating effect of xenon at different intial translational

  研究了光化学产生的氢原子与[ 2 H 12 ]环己烷的反应，并确定了在不同的H *：H * + C 6 D 12 →HD + C 6转化能下抽象反应（1）的积分反应概率D 11。（1）反应（1）的现象学阈值能量为39±4 kJ mol –1。氙在H *的不同初始平移能上的缓和作用的测量结果与计算出的碰撞密度相结合，获得了在能量范围30–200 kJ mol –1中反应（1）的激发函数。在此范围内，每个D原子的最大反应截面明显小于H *与nC 4 D 10中仲D的相应反应的截面。
• Hydrogen-atom abstraction from alkanes by hydroxyl radical. 6. Cyclopentane and cyclohexane
  作者：August T. Droege、Frank P. Tully

  DOI：10.1021/j100289a037

  日期：1987.2
• Chemical dynamics of the reaction between chlorine atoms and deuterated cyclohexane
  作者：Jeunghee Park、Yongsik Lee、John F. Hershberger、Jeanne M. Hossenlopp、George W. Flynn

  DOI：10.1021/ja00027a008

  日期：1992.1

  The dynamics of the reaction Cl + cyclobexane-d12 (c-C6D12) --> DCl + C6D11 have been investigated by using time-resolved diode laser absorption spectroscopy to probe the reaction product DCl. The chlorine atoms have been generated by the UV photolysis of S2Cl2 and NOCl. Nascent DCl produced in the reaction is rotationally cold (below room temperature) and translationally hot. As the collision energy increases, the DCl product translational energy increases dramatically, the rotational energy increases slightly, and the vibrational energy remains essentially the same. Most of the initial translational collision energy appears as translational energy of the reaction products, and this observation can be simply explained as being a result of the heavy-light-heavy atom reaction kinematics. An extremely simple ''spectator'' model, where C6D11 is the spectator, fits this experimental result very well. The cold DCl rotational state distribution may be an indication that Cl atoms abstract D atoms with a collinear C--D--Cl recoil geometry. Quasi-classical trajectory calculations using an empirical three-body model LEPS surface (C6D11 is considered as a structureless particle) successfully predict a number of the experimental results.