| 130954-00-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 130954-00-6
• 化学式: C₈H₉ClMg
• 分子量: 167.894
• InChiKey: SAKYCLWKOWGTFT-DHLLOTLESA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  10.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  、 以 四氢呋喃 为溶剂， 以28.3%的产率得到
  参考文献：
  名称：

  金属氧代烷基络合物的化学。钼（VI）二氧杂二烷基配合物厌氧和好氧分解的机理研究

  摘要：

  The anaerobic and aerobic decompositions of L2Mo(O)2R2 [L2 = 4,4'-dimethyl-2,2'-dipyridyl, R = CH2Ph, 1; R = CH2C6H4CH3-p, 2; R = (CH2)4CH: CH2, 3; R = CH2CHMe2, 4; R = CH2CMe3, 5; R = CH2CMe2Ph, 6] were studied. The anaerobic decomposition mode chosen by a given L2Mo(O)2R2 complex is a sensitive function of the hydrocarbyl group, R. If accessible-beta-hydrogens are present on R (as in 3 and 4), equal amounts of alkane and alkene are formed through a-beta-hydrogen abstraction pathway. In the case of 4, an additional pathway involving Mo-R bond homolysis accounts for 10% of the products formed. When beta-hydrogens are absent from R (as in 1, 2, and 6), the free radical, R castrsk, formed by Mo-R bond homolysis is the predominant product. However, in every case there is an additional minor pathway for the formation of the alkane, RH, that involves-alpha-hydrogen abstraction from the neighboring hydrocarbyl group. Because of the expected low stability of the primary neopentyl radical, the alpha-hydrogen abstraction pathway, rather than Mo-R bond homolysis, predominates in the decomposition of 5. The reaction of the L2Mo(O)2R2 complexes with O2 appears to proceed almost exclusively through the intermediacy of the free radical, R castrsk. In inert solvents, the principal organic product is the corresponding aldehyde, and the role of O2 in its formation from L2Mo(O)2R2 is 2-fold: (a) O2 promotes the homolysis of the Mo-R bond to form R castrsk, and (b) O2 traps the resultant radical to yield the aldehyde. Labeling studies indicated that O2, rather than the Mo = O group, was the predominant source of oxygen for the aldehydes. Mechanistic implications of our observations for the heterogeneous oxidation of alkanes and alkenes by Mo(VI)- and V(V)-oxo species are discussed.

  DOI：

  10.1021/om00047a056