1,1,1-三氯乙烷-2-D1 | 90229-85-9

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氯化物
• 中文名称: 1,1,1-三氯乙烷-2-D1
• 英文名称: 2-deutero-1,1,1-trichloroethane
• 英文别名: 1,1,1-trichloro-2-deuterio-ethane；1,1,1-Trichlor-2-deuterio-aethan；1,1,1-Trichlor-2-deuterio-ethan；1,1,1-Trichloro-2-deuterioethane
• CAS: 90229-85-9
• 化学式: C₂H₃Cl₃
• 分子量: 134.397
• InChiKey: UOCLXMDMGBRAIB-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1,1-二氯乙烯 在 氘代盐酸 作用下， 生成 1,1,1-三氯乙烷-2-D1
  参考文献：
  名称：

  Proton Magnetic Resonance of the CH₃ Group. V. Temperature Dependence of T₁ in Several Molecular Crystals

  摘要：

  The proton T1 has been observed by rf pulse techniques in acetonitrile, neopentane, t-butyl chloride, 2,2-dichloropropane, and methyl chloroform from their melting points to temperatures about —150°C. Activation energies of 5 to 6 kcal/mole were obtained for self diffusion in the high-temperature solid phase of neopentane, t-butyl chloride, and 2,2-dichloropropane. Activation energies ranging from 1 to 4.5 kcal/mole were obtained for molecular tumbling and from 3 to 4 kcal/mole for CH3 group reorientation in the series of tetrasubstituted methanes, neopentane to methyl chloroform. The effects of intermolecular forces on CH3 group reorientation are shown by the activation energy of 2.1 kcal/mole found for acetonitrile, which has no internal barrier. The various results confirm that a tunneling mechanism is plausible for the CH3 group reorientations. Other results include: the Bloch decay after a 90° pulse in solid methyl chloroform has a ``slow beat'' which is the Fourier transform of the triplet line shape found in steady-state experiments. The dependence of T1 upon resonance frequency in the low-temperature phase of methyl chloroform exhibits systematic effects attributable to proton-chlorine spin exchange induced by reorientations of the CCl3 group. The T1 is constant in the super-cooled high-temperature solid phase of methyl chloroform. There is an anomalous increase in the T1 at the low-temperature transition in t-butyl chloride, indicating a higher molecular mobility during the phase transition than in either stable solid phase. A 2:1 mixture of CH2DCCl3 and CH3CCl3 gave proton T1 values only 1.3 to 1.6 times as long as those in normal CH3CCl3, whereas the tunneling mechanism suggests a 20-fold increase. Spin exchange between protons in neighboring CH2DCCl3 and CH3CCl3 molecules accounts for the results and it is proposed that spin exchange may be investigated directly by observing T1 in appropriate isotopic mixtures of known composition.

  DOI：

  10.1063/1.1730337

文献信息

• Reactivity and intersystem crossing of singlet methylene in solution
  作者：Nicholas J. Turro、Yuan Cha、Ian R. Gould

  DOI：10.1021/ja00241a030

  日期：1987.4

  2-pentenes or chloroform for singlet methylene are consistent with the near diffusion controlled reactivity of singlet methylene. With the assumption of diffusion-controlled reactions for singlet methylene, plots of the quantum yield for singlet vs. triplet reaction for methylene allow the first estimate (58 X lo8 s-l) of the rate of intersystem crossing of singlet methylene in the condensed phase. This

  据报道，有证据表明由重氮甲烷或二氮丙啶光解产生的单线态亚甲基在全氟己烷溶剂中经历系统间交叉以形成三线态亚甲基。三线态敏化光解和使用稀释浓度的底物（顺式和反式 2-戊烯和氯仿）的直接光解实验的结果似乎基本相同。Stern-Volmer 分析乙腈和 2-戊烯或氯仿对单线态亚甲基的竞争动力学与单线态亚甲基的近扩散控制反应性一致。假设单线态亚甲基的扩散控制反应，单线态与亚甲基的量子产率图。亚甲基的三线态反应允许对冷凝相中单线态亚甲基的系统间交叉速率进行第一次估计 (58 X lo8 sl)。该值比从气相结果外推到溶液相的值要小得多。讨论了这种差异的可能原因。卡宾家族的亲本亚甲基 (CH,) 吸引了有机化学家、理论家、光谱学家~、~ 和化学物理学家 ^ 的关注。”。^ 几乎所有关于该物种的定量信息来自气相研究，6 从中得出的结论是 CH2 是基态三重态 (3CH2) 并且低位单重态 ('CH,) 存在于基态以上约
• Spectroscopic and chemical evidence for methylene singlet-triplet intersystem crossing in solution
  作者：Nicholas J Turro、Yuan Cha

  DOI：10.1016/s0040-4039(00)85419-2

  日期：1986.1

  Singlet-triplet intersystem crossing of methylene in perfluorohexane solution has been investigated by CIDNP. Evidence of this process is shown by the polarized absorption 1H-NMR signal of Cl3CCH2D, a triplet product, which is obtained upon direct irradiation of diazirine in perfluorohexane solution containing saturated deuteriochloroform. These results are confirmed by product analysis as a function

  CIDNP研究了全氟己烷溶液中亚甲基的单重态-三重态系统间相交。Cl 3 C byCH 2 D的极化吸收1 H-NMR信号显示了该过程的证据，Cl 3 C = CH 2 D是三重态产物，是通过在含有饱和氘代氯仿的全氟己烷溶液中直接照射二嗪嗪而获得的。这些结果通过产物分析证实为全氟己烷稀释的函数。由数据将单线亚甲基到三线亚甲基的系统间交叉的速率常数评估为8×10 8 S -1。
• Proton Magnetic Resonance of the CH₃ Group. V. Temperature Dependence of <i>T</i>₁ in Several Molecular Crystals
  作者：E. O. Stejskal、D. E. Woessner、T. C. Farrar、H. S. Gutowsky

  DOI：10.1063/1.1730337

  日期：1959.7

  The proton T1 has been observed by rf pulse techniques in acetonitrile, neopentane, t-butyl chloride, 2,2-dichloropropane, and methyl chloroform from their melting points to temperatures about —150°C. Activation energies of 5 to 6 kcal/mole were obtained for self diffusion in the high-temperature solid phase of neopentane, t-butyl chloride, and 2,2-dichloropropane. Activation energies ranging from 1 to 4.5 kcal/mole were obtained for molecular tumbling and from 3 to 4 kcal/mole for CH3 group reorientation in the series of tetrasubstituted methanes, neopentane to methyl chloroform. The effects of intermolecular forces on CH3 group reorientation are shown by the activation energy of 2.1 kcal/mole found for acetonitrile, which has no internal barrier. The various results confirm that a tunneling mechanism is plausible for the CH3 group reorientations. Other results include: the Bloch decay after a 90° pulse in solid methyl chloroform has a ``slow beat'' which is the Fourier transform of the triplet line shape found in steady-state experiments. The dependence of T1 upon resonance frequency in the low-temperature phase of methyl chloroform exhibits systematic effects attributable to proton-chlorine spin exchange induced by reorientations of the CCl3 group. The T1 is constant in the super-cooled high-temperature solid phase of methyl chloroform. There is an anomalous increase in the T1 at the low-temperature transition in t-butyl chloride, indicating a higher molecular mobility during the phase transition than in either stable solid phase. A 2:1 mixture of CH2DCCl3 and CH3CCl3 gave proton T1 values only 1.3 to 1.6 times as long as those in normal CH3CCl3, whereas the tunneling mechanism suggests a 20-fold increase. Spin exchange between protons in neighboring CH2DCCl3 and CH3CCl3 molecules accounts for the results and it is proposed that spin exchange may be investigated directly by observing T1 in appropriate isotopic mixtures of known composition.