(κ1,η2-CH2CHC6H4S)Mo(PMe3)3(η2-CH2PMe2) | 1086602-80-3

• 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: (κ1,η2-CH2CHC6H4S)Mo(PMe3)3(η2-CH2PMe2)
• 英文别名: 2-ethenylbenzenethiolate;methanidyl(dimethyl)phosphane;molybdenum(2+);trimethylphosphane
• CAS: 1086602-80-3
• 化学式: C₂₀H₄₂MoP₄S
• 分子量: 534.455
• InChiKey: RIHZLXLFOOMVQJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  7.83
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (κ1,η2-CH2CHC6H4S)Mo(PMe3)3(η2-CH2PMe2) 、 氢气 生成
  参考文献：
  名称：

  Reactivity of Mo(PMe₃)₆ towards Benzothiophene and Selenophenes: New Pathways Relevant to Hydrodesulfurization

  摘要：

  Mo(PMe3)(6) cleaves a C-S bond of benzothiophene to give (kappa(2)-CHCHC6H4S)MO(PMe3)(4), which rapidly isomerizes to the olefin-thiopheno late and 1-metallacyclopropene-thiophenolate complexes, (kappa(1), eta(2)-CH2CHC6H4S)Mo(PMe3)(3)(eta(2)-CH2PMe2) and (kappa(1), eta(2)-CH2CC6H4S)Mo(PMe3)(4). The latter two molecules result from a series of hydrogen transfers and are differentiated according to whether the termini of the organic fragments coordinate as olefin or eta(2)-vinyl ligands, respectively. The reactions between Mo(PMe3)(6) and selenophenes proceed differently from those of the corresponding thiophenes. For example, whereas Mo(PMe3)(6) reacts with thiophene to give eta(5)-thiophene and butadiene-thiolate complexes, (eta(5)-C4H4S)Mo(PMe3)(3) and (eta(5)-C4H5S)Mo(PMe3)(2)(eta(2)-CH2PMe2), selenophene affords the metallacyclopentadiene Complex [(kappa(2)-C4H4)Mo(PMe3)(3)(Se)](2)[Mo(PMe3)(4)] in which the selenium has been completely abstracted from the selenophene moiety. Likewise, in addition to (kappa(1), eta(2)-CH2CC6H4Se)Mo(PMe3)(4) and (kappa(1), eta(2)-CH2CHC6H4Se)Mo(PMe3)(3)(eta(2)-CH2PMe2), which are counterparts of the species observed in the benzothiophene reaction, the reaction of Mo(PMe3)6 with benzoselenophene yields products resulting from C-C coupling, namely [kappa(2), eta(4)-Se(C6H4)(CH)(4)(C6H4)Se]Mo(PMe3)(2) and [mu-Se(C6H4)(CH)C(CH)(2)(C6H4)](mu-Se)[Mo(PMe3)(2)][Mo(PMe3)(2)H].

  DOI：

  10.1021/ja8070545
• 作为产物：
  描述：

  (κ2-CHCHC6H4S)Mo(PMe3)4 生成 (κ1,η2-CH2CHC6H4S)Mo(PMe3)3(η2-CH2PMe2) 、 (κ1,η2-CH2CC6H4S)Mo(PMe3)4
  参考文献：
  名称：

  Reactivity of Mo(PMe₃)₆ towards Benzothiophene and Selenophenes: New Pathways Relevant to Hydrodesulfurization

  摘要：

  Mo(PMe3)(6) cleaves a C-S bond of benzothiophene to give (kappa(2)-CHCHC6H4S)MO(PMe3)(4), which rapidly isomerizes to the olefin-thiopheno late and 1-metallacyclopropene-thiophenolate complexes, (kappa(1), eta(2)-CH2CHC6H4S)Mo(PMe3)(3)(eta(2)-CH2PMe2) and (kappa(1), eta(2)-CH2CC6H4S)Mo(PMe3)(4). The latter two molecules result from a series of hydrogen transfers and are differentiated according to whether the termini of the organic fragments coordinate as olefin or eta(2)-vinyl ligands, respectively. The reactions between Mo(PMe3)(6) and selenophenes proceed differently from those of the corresponding thiophenes. For example, whereas Mo(PMe3)(6) reacts with thiophene to give eta(5)-thiophene and butadiene-thiolate complexes, (eta(5)-C4H4S)Mo(PMe3)(3) and (eta(5)-C4H5S)Mo(PMe3)(2)(eta(2)-CH2PMe2), selenophene affords the metallacyclopentadiene Complex [(kappa(2)-C4H4)Mo(PMe3)(3)(Se)](2)[Mo(PMe3)(4)] in which the selenium has been completely abstracted from the selenophene moiety. Likewise, in addition to (kappa(1), eta(2)-CH2CC6H4Se)Mo(PMe3)(4) and (kappa(1), eta(2)-CH2CHC6H4Se)Mo(PMe3)(3)(eta(2)-CH2PMe2), which are counterparts of the species observed in the benzothiophene reaction, the reaction of Mo(PMe3)6 with benzoselenophene yields products resulting from C-C coupling, namely [kappa(2), eta(4)-Se(C6H4)(CH)(4)(C6H4)Se]Mo(PMe3)(2) and [mu-Se(C6H4)(CH)C(CH)(2)(C6H4)](mu-Se)[Mo(PMe3)(2)][Mo(PMe3)(2)H].

  DOI：

  10.1021/ja8070545