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| 367276-86-6

中文名称
——
中文别名
——
英文名称
——
英文别名
——
化学式
CAS
367276-86-6
化学式
C36H55BN8O2Pd
mdl
——
分子量
749.116
InChiKey
YRFQWBHVULDFPJ-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:
    氰乙酸甲酯 生成
    参考文献:
    名称:
    N/O- and C-Bound (Enolato)palladium Complexes with Hydrotris(pyrazolyl)borato Ligands (TpR:  R = iPr2, Me2) Obtained via Dehydrative Condensation between the Hydroxo Complexes TpRPd(Py)OH and Active Methylene Compounds:  Factors Determining the Isomer Distribution and Dimerization of Cyano Compounds
    摘要:
    Reaction of a hydroxopalladium. complex bearing the Tp(iPr2) ligand, (Tp(iPr2))(py)Pd-OH (1(iPr2)), with active methylene compounds, X-CH2-Y 2 [dicyanomethane (2a), methyl cyanoacetate (2b), benzoylacetonitrile (2c)], resulted in dehydrative condensation to afford the N/O-bound enolates, (Tp(iPr2))(py)Pd-X-CH-Y 3(iPr2)a-c. When the hydroxo complex 1(Me2) with the less bulky Tp(Me2) ligand was allowed to react with 2 at 0 degreesC, similar N/O-bound enolato complexes, (Tp(Me2))(py)Pd-X-CH-Y (3(Me2)a-c), were obtained as kinetic products, which were gradually converted to the more stable C-bound enolato complexes (Tp(Me2))(py)Pd-CHXY (4(Me2)a-c) upon warming to 50 degreesC. X-ray crystallography of the N/O- and C-bound enolates reveals that (1) the Pd center adopts the square-planar or square-pyramidal geometry, (2) the structure of the C-bound isomer is consistent with the canonical structure with the localized bonding scheme, and (3) in the N/O-bound isomers the negative charge is delocalized over the X-CH-Y linkage to form the zwitterionic structure. The N-bound enolato complexes 3a,b obtained from cyano compounds further reacted with the cyano compounds to give the 1:2 condensates: i.e., the 2-cyanoethenylamido complexes (Tp(R))(py)Pd-NH-C(CH2Y)=CCN(Y) (6), whereas the C-bound enolates 4(Me2)a,b showed no indication of the dimerization. Thus, the present study reveals that the reactivity of transition-metal enolates is dependent on their structures.
    DOI:
    10.1021/om010448o
  • 作为产物:
    描述:
    (κ2-Tp(iPr2))(py)Pd-OH 、 氰乙酸甲酯 在 Na2SO4 作用下, 以 二氯甲烷 为溶剂, 以64%的产率得到
    参考文献:
    名称:
    N/O- and C-Bound (Enolato)palladium Complexes with Hydrotris(pyrazolyl)borato Ligands (TpR:  R = iPr2, Me2) Obtained via Dehydrative Condensation between the Hydroxo Complexes TpRPd(Py)OH and Active Methylene Compounds:  Factors Determining the Isomer Distribution and Dimerization of Cyano Compounds
    摘要:
    Reaction of a hydroxopalladium. complex bearing the Tp(iPr2) ligand, (Tp(iPr2))(py)Pd-OH (1(iPr2)), with active methylene compounds, X-CH2-Y 2 [dicyanomethane (2a), methyl cyanoacetate (2b), benzoylacetonitrile (2c)], resulted in dehydrative condensation to afford the N/O-bound enolates, (Tp(iPr2))(py)Pd-X-CH-Y 3(iPr2)a-c. When the hydroxo complex 1(Me2) with the less bulky Tp(Me2) ligand was allowed to react with 2 at 0 degreesC, similar N/O-bound enolato complexes, (Tp(Me2))(py)Pd-X-CH-Y (3(Me2)a-c), were obtained as kinetic products, which were gradually converted to the more stable C-bound enolato complexes (Tp(Me2))(py)Pd-CHXY (4(Me2)a-c) upon warming to 50 degreesC. X-ray crystallography of the N/O- and C-bound enolates reveals that (1) the Pd center adopts the square-planar or square-pyramidal geometry, (2) the structure of the C-bound isomer is consistent with the canonical structure with the localized bonding scheme, and (3) in the N/O-bound isomers the negative charge is delocalized over the X-CH-Y linkage to form the zwitterionic structure. The N-bound enolato complexes 3a,b obtained from cyano compounds further reacted with the cyano compounds to give the 1:2 condensates: i.e., the 2-cyanoethenylamido complexes (Tp(R))(py)Pd-NH-C(CH2Y)=CCN(Y) (6), whereas the C-bound enolates 4(Me2)a,b showed no indication of the dimerization. Thus, the present study reveals that the reactivity of transition-metal enolates is dependent on their structures.
    DOI:
    10.1021/om010448o
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