(pentamethylcyclopentadienyl)TaCl3(C6H4(2-CH2NMe2)) | 174707-28-9

• 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: (pentamethylcyclopentadienyl)TaCl3(C6H4(2-CH2NMe2))
• 英文别名: N,N-dimethyl-1-phenylmethanamine;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tantalum(5+);trichloride
• CAS: 174707-28-9
• 化学式: C₁₉H₂₇Cl₃NTa
• 分子量: 556.737
• InChiKey: QCFKBPHEVUQVAC-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -4.49
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (pentamethylcyclopentadienyl)TaCl3(C6H4(2-CH2NMe2)) 、 2-(N,N-dimethylaminomethyl)phenyllithium 以 甲苯 为溶剂， 以82%的产率得到(pentamethylcyclopentadienyl)TaCl2(η(3)-C6H4(2-CH2NMeCH2))
  参考文献：
  名称：

  Synthesis of Novel Mono(pentamethylcyclopentadienyl)tantalacycloalkyl and -tantalacycloalkylidene Complexes. Crystal Structure of [TaCp*Cl₂{η³-C₆H₄(2-CH₂NMeCH₂)}]

  摘要：

  TaCp*C-4 reacts with 1 equiv of Li[2-(CH(2)NMe(2))C6H4] to give the trichloroaryltantalum(V) complex [TaCp*Cl-3{eta(2)-C6H4(2-CH(2)NMe(2))}] (1), containing the chelated arylamine ligand. Reaction of complex 1 with an additional 1 equiv of the lithium reagent causes C-H bond activation at one of the methylnmino groups with B-H elimination, leading to the formation of the cyclometalated species [TaCp*Cl-2{eta(3)-C6H4(2-CH(2)NMeCH(2))}] (2). Complex 2 reacts with a further 2 equiv of the lithium reagent giving the cyclometalated alkylidene complex [TaCp*{eta(2)-C6H4(2-CH(2)NMe(2))}{eta(2)-C6H4(2-CH(2)NMeCH)}] (3), via alpha-H elimination. Thermally stable complex 2 reacts with 1 equiv of LiNMe(2) and LiNH(t)Bu to give the new chloroamidotantalacycloalkyl complexes [TaCp*Cl{eta(2)-C6H4(2-CH(2)NMeCH(2))}(NMe(2))] (4) and [TaCp*Cl{eta(2)-C6H4(2-CH(2)NMeCH(2))}(NH(t)Bu)] (5). The imido complex [TaCp*{eta(2)-C6H4(2-CH(2)NMeCH(2))}(N-t- Bu)] (6) is obtained by reacting the monoamido derivative 5 with an additional 1 equiv of LiNH(t)Bu, whereas the related reaction of complex 4 with LiNMe(2) leads, via alpha-H elimination, to the tantalacycloalkylidene complex [TaCp*{eta(2)-C6H4(2-CH(2)NMeCH)}(NMe(2))] (7). A similar reaction is also observed when complex 2 is treated with 1 equiv of LiN(SiMe(3))(2), giving the chlorotantalacycloalkylidene complex [TaCp*Cl{eta(2)-C6H4(2-CH(2)NMeCH)}] (8); no amido complex was isolated in this case. All compounds were characterized by IR and NMR spectroscopy. The structure of 2 was solved from diffractometer data by a combination of direct and Fourier methods and refined by full-matrix least squares.

  DOI：

  10.1021/om950524l
• 作为产物：
  描述：

  pentamethylcyclopentadienyl tantalum(V) tetrachloride 、 2-(N,N-dimethylaminomethyl)phenyllithium 以 甲苯 为溶剂， 以90%的产率得到(pentamethylcyclopentadienyl)TaCl3(C6H4(2-CH2NMe2))
  参考文献：
  名称：

  Synthesis of Novel Mono(pentamethylcyclopentadienyl)tantalacycloalkyl and -tantalacycloalkylidene Complexes. Crystal Structure of [TaCp*Cl₂{η³-C₆H₄(2-CH₂NMeCH₂)}]

  摘要：

  TaCp*C-4 reacts with 1 equiv of Li[2-(CH(2)NMe(2))C6H4] to give the trichloroaryltantalum(V) complex [TaCp*Cl-3{eta(2)-C6H4(2-CH(2)NMe(2))}] (1), containing the chelated arylamine ligand. Reaction of complex 1 with an additional 1 equiv of the lithium reagent causes C-H bond activation at one of the methylnmino groups with B-H elimination, leading to the formation of the cyclometalated species [TaCp*Cl-2{eta(3)-C6H4(2-CH(2)NMeCH(2))}] (2). Complex 2 reacts with a further 2 equiv of the lithium reagent giving the cyclometalated alkylidene complex [TaCp*{eta(2)-C6H4(2-CH(2)NMe(2))}{eta(2)-C6H4(2-CH(2)NMeCH)}] (3), via alpha-H elimination. Thermally stable complex 2 reacts with 1 equiv of LiNMe(2) and LiNH(t)Bu to give the new chloroamidotantalacycloalkyl complexes [TaCp*Cl{eta(2)-C6H4(2-CH(2)NMeCH(2))}(NMe(2))] (4) and [TaCp*Cl{eta(2)-C6H4(2-CH(2)NMeCH(2))}(NH(t)Bu)] (5). The imido complex [TaCp*{eta(2)-C6H4(2-CH(2)NMeCH(2))}(N-t- Bu)] (6) is obtained by reacting the monoamido derivative 5 with an additional 1 equiv of LiNH(t)Bu, whereas the related reaction of complex 4 with LiNMe(2) leads, via alpha-H elimination, to the tantalacycloalkylidene complex [TaCp*{eta(2)-C6H4(2-CH(2)NMeCH)}(NMe(2))] (7). A similar reaction is also observed when complex 2 is treated with 1 equiv of LiN(SiMe(3))(2), giving the chlorotantalacycloalkylidene complex [TaCp*Cl{eta(2)-C6H4(2-CH(2)NMeCH)}] (8); no amido complex was isolated in this case. All compounds were characterized by IR and NMR spectroscopy. The structure of 2 was solved from diffractometer data by a combination of direct and Fourier methods and refined by full-matrix least squares.

  DOI：

  10.1021/om950524l