benzyl α-d2 radical | 2154-54-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzyl α-d2 radical
• 英文别名: benzyl radical-α-d2；benzyl-αd2 radical；dideuterio-phenyl-methyl；α,α-Dideutero-benzyl-Radikal；α,α-Dideuteriobenzyl；Phenyldideuteromethyl-Radikal；Benzyl radical, alpha,alpha-d2
• CAS: 2154-54-3
• 化学式: C₇H₇
• 分子量: 93.1167
• InChiKey: SLRMQYXOBQWXCR-DICFDUPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  n-butyl-d9-benzene 生成 benzyl α-d2 radical
  参考文献：
  名称：

  Deuterium isotope effects on photodecomposition of alkylbenzenes

  摘要：

  Photodissociation of 11 alkylbenzenes (toluene, ethylbenzene, butylbenzene, and their deuterated compounds) have been studied by the ArF (193 nm) laser photolysis. Formation rate constants of benzyl radical were measured under collision free conditions. The major relaxation process of the photoexcited state is internal conversion to highly excited vibrational levels of the ground electronic state, i.e., hot alkylbenzene formation, followed by decomposition yielding benzyl radical. Deuterium isotope effects demonstrate that the bond fission occurs after intramolecular vibrational redistribution is complete.

  DOI：

  10.1063/1.452450

文献信息

• Generation and IR spectroscopic study of benzyl radical
  作者：E. G. Baskir、A. K. Maltsev、V. A. Korolev、V. N. Khabashesku、O. M. Nefedov

  DOI：10.1007/bf00699953

  日期：1993.8

  radical C6H5CH2 has been obtained by gas phase pyrolysis of two different precursors, benzyl bromide and dibenzyl, and studied in an argon matrix at 12 K by IR spectroscopy. Similarly, the deuterosubstituted benzyl radicals, C6H5CD2 and C6D5CH2, have been investigated. The assignment of the IR bands of the benzyl radical and its deuteroanalogs to fundamental modes and a calculation of the valence force

  苄基自由基 C6H5 是通过两种不同的前体，苄基溴和二苄基的气相热解获得的，并通过红外光谱在 12K 的氩气基质中进行研究。类似地，已经研究了氘代取代的苄基 C6H5CD2 和 C6D5CH2。将苄基及其氘代类似物的 IR 带分配给基本模式并计算了价力场。所得数据证明了亚甲基碳原子的 sp2 杂化和环和 基团之间电子密度的离域，并且与自由基的平面结构非常吻合。
• Secondary α-Deuterium Kinetic Isotope Effects Signifying a Polar Transition State in the Thermolysis of Ring-Substituted <i>tert</i>-Butyl Phenylperacetates
  作者：Sung Soo Kim、Alexey Tuchkin

  DOI：10.1021/jo9814492

  日期：1999.5.1

  Several ring-substituted tert-butyl phenylperacetates (YC6H4CH2CO3But) and their deuterated versions (YC6H4CD2CO3But) were prepared (Y: p-OCH3, P-CH3, p-H; and p-NO2). Thermolyses at 80 degrees C in CDCl3 showed excellent first-order kinetics. The rates have been measured as k(YH) x 10(4) and k(YD) x 10(4) s(-1): 11.9 and 9.20 (p-OCH3), 2.64 and 2.22 (p-CH3), 1.06 and 0.93 (p-H), 0.164 and 0.156 (p-NO2). Hammett correlations were derived to yield rho(YH)(+) = -1.17 and rho(YD)(+) = -1.12. However, better Hammett plots were obtained with three points (p-OCH3, p-CH3, and p-H) showing rho(YH)(+) = -1.35 and rho(YD)(+) = -1.28. SDKIE was calculated as 1.293 (p-OCH3), 1.189 (p-CH3), 1.140 (p-H), and 1.051 (p-NO2), showing substantial substituent effects. Values of k(YH)/k(YD) for p-NO2 showed little temperature dependence. Hammett correlations and SDKIE were derived from the same kinetic entity that is the band cleavage.
• Primary processes in the type I photocleavage of dibenzyl ketones. A pulsed laser and photochemically induced dynamic nuclear polarization study
  作者：Ian R. Gould、Bruce H. Baretz、Nicholas J. Turro

  DOI：10.1021/j100288a032

  日期：1987.2
• Carbon-hydrogen bond dissociation energies in alkylbenzenes. Proton affinities of the radicals and the absolute proton affinity scale
  作者：Michael Mautner

  DOI：10.1021/ja00365a002

  日期：1982.1