3-Deuterio-1-methoxynaphthalene

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-Deuterio-1-methoxynaphthalene
• 英文别名: 3-deuterio-1-methoxynaphthalene
• 化学式: C₁₁H₁₀O
• 分子量: 159.192
• InChiKey: NQMUGNMMFTYOHK-QYKNYGDISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1-甲氧基萘 在 氘代苯 、 C₃₁H₅₀IrNSiZr 作用下， 反应 100.0h， 生成 3-Deuterio-1-methoxynaphthalene
  参考文献：
  名称：

  A Study on Zr–Ir Multiple Bonding Active for C–H Bond Cleavage

  摘要：

  Zr-Ir hydrido complexes with ansa-(cyclopentadienyl)-(amide) as the supporting ligand in the zirconium fragment, e.g., ((LZrR)-Zr-1)(Cp*Ir)(mu-H)(3) [L-1 = Me2Si(eta(5)-C5Me4)((NBu)-Bu-t), R = Cl (5), Ph (7), Me (10), alkyl, and aryl] were designed, synthesized, and isolated as tractable early late heterodinuclear complexes. Despite the presence of the three supporting hydride ligands, Zr-Ir distances in the crystal structures of 5, alkyl, and aryl complexes [2.74-2.76 angstrom] were slightly longer than the sum of the element radii of Zr and Ir [2.719 angstrom]. These hydrocarbyl complexes displayed the thermolytic C H activation of a variety of aromatic compounds and several organometallic compounds. Also, the substrate scope and limitation in the Zr Ir system were studied. The regiochemical outcomes during the C H activation of pyridine derivatives and methoxyarenes suggested the in situ generation of a Lewis acidic active intermediate, i.e., ((LZr)-Zr-1)(Cp*IrH2) (III). The existence of III and relevant a-complex intermediates {(LZr)-Zr-1(eta(2)-R-H)}(Cp*IrH2) (IIR) (R = Me, Ph) in the ligand exchange was demonstrated by the direct isolation of a Et3PO-adduct of III (39b) from 7 and kinetic studies. The structure of the direct Zr-Ir bonds in IIph, IIMe, III, and 39b were probed using computational studies. The unprecedented strong M-M' interactions in the early-late heterobimetallic (ELHB) complexes have been proposed herein.

  DOI：

  10.1021/ic500258g

文献信息

• A Study on Zr–Ir Multiple Bonding Active for C–H Bond Cleavage
  作者：Masataka Oishi、Masato Oshima、Hiroharu Suzuki

  DOI：10.1021/ic500258g

  日期：2014.7.7

  Zr-Ir hydrido complexes with ansa-(cyclopentadienyl)-(amide) as the supporting ligand in the zirconium fragment, e.g., ((LZrR)-Zr-1)(Cp*Ir)(mu-H)(3) [L-1 = Me2Si(eta(5)-C5Me4)((NBu)-Bu-t), R = Cl (5), Ph (7), Me (10), alkyl, and aryl] were designed, synthesized, and isolated as tractable early late heterodinuclear complexes. Despite the presence of the three supporting hydride ligands, Zr-Ir distances in the crystal structures of 5, alkyl, and aryl complexes [2.74-2.76 angstrom] were slightly longer than the sum of the element radii of Zr and Ir [2.719 angstrom]. These hydrocarbyl complexes displayed the thermolytic C H activation of a variety of aromatic compounds and several organometallic compounds. Also, the substrate scope and limitation in the Zr Ir system were studied. The regiochemical outcomes during the C H activation of pyridine derivatives and methoxyarenes suggested the in situ generation of a Lewis acidic active intermediate, i.e., ((LZr)-Zr-1)(Cp*IrH2) (III). The existence of III and relevant a-complex intermediates (LZr)-Zr-1(eta(2)-R-H)}(Cp*IrH2) (IIR) (R = Me, Ph) in the ligand exchange was demonstrated by the direct isolation of a Et3PO-adduct of III (39b) from 7 and kinetic studies. The structure of the direct Zr-Ir bonds in IIph, IIMe, III, and 39b were probed using computational studies. The unprecedented strong M-M' interactions in the early-late heterobimetallic (ELHB) complexes have been proposed herein.