deuteriocyclopentadienyl radical | 75325-95-0

• 分子结构分类: 有机化合物 - 有机金属化合物
• 英文名称: deuteriocyclopentadienyl radical
• 英文别名: Monodeutero-cyclopentdienyl-Radikal；Monodeuterocyclopentadienyl-Radikal；deuterio-cyclopentadienyl
• CAS: 75325-95-0
• 化学式: C₅H₅
• 分子量: 66.0868
• InChiKey: HPYIUKIBUJFXII-MICDWDOJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  5.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  5-Deutero-cyclopentadien 生成 环戊-1,3-二烯 、 deuteriocyclopentadienyl radical
  参考文献：
  名称：

  Unimolecular dissociation of cyclopentadiene and indene

  摘要：

  The dissociation of hydrogen atoms from the methylene group of cyclopentadiene (CP) and indene (ID) excited with a 193 nm photon has been studied by hydrogen atom laser induced fluorescence. The rate of dissociation of IND was 7.4×106 s−1 but that of CP was too fast to measure. The ratio of H atoms to D atoms generated from 5-deuteriocyclopentadiene (5-dCP) was 3.91±0.46. Rice–Ramsberger–Kassel–Marcus theory was used to calculate the rates of dissociation of CP and 5-dCP. The quantum yield for dissociating H atoms from CP was 0.85±0.07. The ejected H atoms have a Maxwell velocity distribution with temperatures which are equal to the vibrational temperatures, 3690 and 2479 K for CP and IND, respectively. The most important result of the work is this confirmation of an earlier finding on a different set of molecules that the translational temperature of the fragments after the dissociation is equal to the vibrational temperature before the dissociation. This is explained by the assumption that the motion of the fast, light hydrogen atom is partly decoupled from that of the heavier, slower atoms.

  DOI：

  10.1063/1.460433