2-propenyl radical | 15552-77-9

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 2-propenyl radical
• 英文别名: isopropenyl；isopropenyl radical
• CAS: 15552-77-9
• 化学式: C₃H₅
• 分子量: 41.0727
• InChiKey: NMTZQIYQFZGXQT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  2-propenyl radical 生成 丙炔
  参考文献：
  名称：

  Homolytic Bond Dissociation Enthalpies of the C−H Bonds Adjacent to Radical Centers

  摘要：

  Homolytic bond dissociation enthalpies (BDEs) at 0 and 298 K of the C-H bonds adjacent to various radical centers have been obtained from ab initio CBS-4 (complete basis set) model calculations and experimental data available in the literature. The BDEs of the C-H bonds adjacent to the radical centers derived from 11 saturated hydrocarbons were found to be 33.5 +/- 3 kcal/mol at 298 K. The BDEs of the C-H bonds adjacent to nine allylic and benzylic radical centers were found to be 48 +/- 3 kcal/mol at 298 K, but the benzylic C-H BDE of the PhCH2CH2. radical was found to be only 29.7 and 30.5 kcal/mol at 0 and 298 K, respectively. The BDEs of the vinylic C-H bonds adjacent to four vinylic radical centers were found to be 35.5 +/- 3.5 kcal/mol at 298 K. The BDEs of the vinylic C-H bonds adjacent to three allylic radical centers were found to be 56.5 +/- 3 kcal/mol at 298 K. These results suggest that the radical centers weaken the adjacent C-H bond strengths by about 50-70 kcal/mol. The calculated BDEs agree within +/-2 kcal/mol with most of the available experimental results. Isomerization enthalpies of butenes and pentenes have been obtained. Substituent effects on BDEs have also been examined.

  DOI：

  10.1021/jo971768d
• 作为产物：
  描述：

  甲烷磺酸烯丙酯 在 三甲基锡 作用下， 生成 2-propenyl radical
  参考文献：
  名称：

  Generation of sulphonyl radicals from sulphonate esters

  摘要：

  DOI：

  10.1016/s0040-4039(00)97388-x

文献信息

• Matrix isolation akd IR spectroscopic study of the pyrolysis products of 2-methyl-3,4-diazapenta-1,3-diene. Cleavage of NN-boud in unsaturated azo compounds
  作者：U Ziegler、G Zimmermann、B Ondruschka、V.V Volkova、L.E Gusel'nikov、V.I Smirnov、N.S Nametkin

  DOI：10.1016/s0040-4039(00)85337-x

  日期：1986.1

  Under very low-pressure pyrolysis (VLPP) conditions the decomposition of 2-methyl-3,4-diazapenta-1,3-diene proceeds via: (a) homolytic cleavage of CN-bonds with the formation of methyl and 1-methylvinyl radicals (); (b) cleavage of double NN-bond with the formation of N-methyl methyleneimine () and acetonitrile. A mechanism involving decomposition of the intermediate 1,4-diazacyclobutene has been

  在极低压热解（VLPP）条件下，通过以下方式进行2-甲基-3,4-二氮杂戊-1,3-二烯的分解：（a）CN键的均相裂解，形成甲基和1-甲基乙烯基（）; （b）裂解双NN键，形成N-甲基亚甲基亚胺（）和乙腈。对于（b），已经提出了涉及分解中间的1，4-二氮杂环丁烯的机理。
• Experimental study and kinetic modeling of propene oxidation in a jet stirred flow reactor
  作者：P. Dagaut、M. Cathonnet、J. C. Boettner

  DOI：10.1021/j100314a019

  日期：1988.2
• Sway, Mohammad I, Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1990, vol. 29, # 9, p. 900 - 902
  作者：Sway, Mohammad I

  DOI：——

  日期：——
• Scherzer, K.; Lohse, K.; Loeser, U., Zeitschrift fur Physikalische Chemie (Leipzig), 1983, vol. 264, # 2, p. 196 - 204
  作者：Scherzer, K.、Lohse, K.、Loeser, U.

  DOI：——

  日期：——
• Cuthbertson, Matthew J.; Rizzardo, Ezio; Solomon, David H., Australian Journal of Chemistry, 1983, vol. 36, # 10, p. 1957 - 1973
  作者：Cuthbertson, Matthew J.、Rizzardo, Ezio、Solomon, David H.

  DOI：——

  日期：——