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pentamethylcyclopentadienylTi(C2H4) | 83314-27-6

中文名称
——
中文别名
——
英文名称
pentamethylcyclopentadienylTi(C2H4)
英文别名
bis(pentamethylcyclopentadienyl)titanium ethylene;pentamethylcyclopentadienylTi(C2H4);Cp*2Ti(C2H4)
pentamethylcyclopentadienylTi(C2H4)化学式
CAS
83314-27-6
化学式
C22H32Ti
mdl
——
分子量
344.376
InChiKey
QGVKRDVUZSBUDP-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    None
  • 重原子数:
    None
  • 可旋转键数:
    None
  • 环数:
    None
  • sp3杂化的碳原子比例:
    None
  • 拓扑面积:
    None
  • 氢给体数:
    None
  • 氢受体数:
    None

反应信息

  • 作为反应物:
    描述:
    3,5-二甲基吡啶3,5-二甲基吡啶N-氧化物pentamethylcyclopentadienylTi(C2H4)四氢呋喃 为溶剂, 反应 5.0h, 以84%的产率得到pentamethylcyclopentadienylTi=O(3,5-lutidine)
    参考文献:
    名称:
    单核钛茂-氧配合物的合成,环加成和环还原反应
    摘要:
    Titanocene-oxo complexes of the type (Cp2Ti)-Ti-x=O(L) (Cp-x = pentamethylcyclopentadienyl; tetramethylcyclopentadienyl; L = pyridine or derivatives) are synthesized from the corresponding titanocene ethylene complexes via oxidation with pyridine N-oxides or styrene oxide. These oxo complexes react with alkynes, nitriles, and alpha,beta-unsaturated carbonyls to form titanacycles, which undergo exchange reactions with Organic substrates or react with 4-dimethylaminopyridine to regenerate the titanocene oxo.: Mechanistic experiments support a dissociative mechanism in which the first step is rate-determining retrocycloaddition followed by trapping of the reactive [(Cp2Ti)-Ti-x=O] species. In the case of the retro-[4+2]-cycloaddition from dioxatitanacyclohexene complexes, a Hammett study gives rho values of -1.18 and -1.04 for substituents on two different phenyl rings on the metallacycles; suggesting positive charge buildup and a slightly asynchronous cycloreversion in the rate-determining step.
    DOI:
    10.1021/acs.organomet.6b00111
  • 作为产物:
    描述:
    双(五甲基环戊烯)二氯化钛乙烯正丁基锂 作用下, 以 正己烷甲苯 为溶剂, 反应 49.0h, 以80%的产率得到pentamethylcyclopentadienylTi(C2H4)
    参考文献:
    名称:
    单核钛茂-氧配合物的合成,环加成和环还原反应
    摘要:
    Titanocene-oxo complexes of the type (Cp2Ti)-Ti-x=O(L) (Cp-x = pentamethylcyclopentadienyl; tetramethylcyclopentadienyl; L = pyridine or derivatives) are synthesized from the corresponding titanocene ethylene complexes via oxidation with pyridine N-oxides or styrene oxide. These oxo complexes react with alkynes, nitriles, and alpha,beta-unsaturated carbonyls to form titanacycles, which undergo exchange reactions with Organic substrates or react with 4-dimethylaminopyridine to regenerate the titanocene oxo.: Mechanistic experiments support a dissociative mechanism in which the first step is rate-determining retrocycloaddition followed by trapping of the reactive [(Cp2Ti)-Ti-x=O] species. In the case of the retro-[4+2]-cycloaddition from dioxatitanacyclohexene complexes, a Hammett study gives rho values of -1.18 and -1.04 for substituents on two different phenyl rings on the metallacycles; suggesting positive charge buildup and a slightly asynchronous cycloreversion in the rate-determining step.
    DOI:
    10.1021/acs.organomet.6b00111
  • 作为试剂:
    参考文献:
    名称:
    稳定钛环戊烷的合成、结构和反应
    摘要:
    式 Cp*2Ti(CH2CH2C(CH2CHR)CH2)(5a;R=H 和 5b;R=C6H5,Cp*=五甲基环戊二烯基)的钛环化合物是第一种稳定的钛环戊烷,已通过双(五甲基环戊二烯基)的反应制备钛-乙烯配合物 (3) 与亚甲基环丙烷 (4),其结构是基于光谱数据和 X 射线晶体学确定的。配合物 5b 在空间群 P21⁄a(Z=4) 中结晶,具有单元常数,a=21.832(3), b=8.580(1), c=14.759(2) A, β=96.81(1)°, U= 2744.9(6) A3(4261 次反射,R=0.053)。5 与一氧化碳反应得到螺[2.4]庚烷-5-酮,产率为 98%。研究了 5 的热分解,并基于氘标记实验提出了可能的反应机制。在 5b 的热解中观察到了一种新的有机配体的正式还原消除,产生 1-苯基螺[2.4] 己烷。已经讨论了结构-反应性关系。
    DOI:
    10.1246/bcsj.64.2475
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