pentamethylcyclopentadienylnickelnitrosyl

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 英文名称: pentamethylcyclopentadienylnickelnitrosyl
• 英文别名: [Ni(NO)(η(5)-Cp(*))]
• 化学式: C₁₀H₁₅NNiO
• 分子量: 223.925
• InChiKey: FZJBWUCLGMUCLG-UHFFFAOYSA-N

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：

  pentamethylcyclopentadienylnickelnitrosyl 以 neat (no solvent) 为溶剂， 生成
  参考文献：
  名称：

  Combined X-ray Diffraction and Density Functional Study of [Ni(NO)(η⁵-Cp*)] in the Ground and Light-Induced Metastable States

  摘要：

  The crystal structure of [Ni(NO)(eta(5)-Cp*)] in the light-induced metastable state was determined by X-ray diffraction at 25 K of a crystal with a 47% metastable-state population. The most significant geometrical change is the formation of a side (eta(2)) bound structure with an Ni-N-O angle of 92(1)degrees, compared with 179.2(2)degrees in the most stable configuration, and a corresponding Ni-O distance of 2.09 Angstrom. An elongation of the Ni-N bond by 0.08(1) Angstrom and local distortions in the pentamethylcyclopentadienyl ring are also observed. Geometry optimizations, carried out using density functional theory, confirm that the [Ni(eta(2)-NO)(eta 5-Cp*)] structure corresponds to a local minimum with energy 0.99 eV above that of the stable isomer and predict a second local minimum at 1.85 eV for the isonitrosyl, [Ni(ON)(eta(5)-Cp*)], structure. Geometrical parameters obtained from the theoretical calculation for [Ni(eta(2)-NO)(eta(5)-Cp*)] agree reasonably well with the experimental findings. This is the first example of a side-bound nitrosyl complex generated by photoirradiation of an {M(NO)}(10) ground-state configuration. Its geometry is comparable with that of the photoinduced metastable state (MS(2)) of sodium nitroprusside, which in its ground state has the {M(NO)}(6) configuration.

  DOI：

  10.1021/ic9713644
• 作为产物：
  描述：

  氧化亚氮 、 bis(pentamethylcyclopentadienyl)nickel 以 正戊烷 为溶剂， 以29%的产率得到pentamethylcyclopentadienylnickelnitrosyl
  参考文献：
  名称：

  Pentamethylcyclopentadienylnickelnitrosyl: Synthesis and photoelectron spectrum

  摘要：

  The synthesis and photoelectron spectrum of Ni(eta-C(5)Me(5))(NO) are reported. The vertical ionisation energies of the first, three photoelectron bands are all lower than those of Ni(eta-C5H5)(NO). The magnitudes of the shifts indicate that the first band should be assigned to a (2)E(1) ion state, the second to both a (2)A(1) and a (2)E(2) ion state and the third to a (2)E(1) ion state. The first band shows a high energy shoulder, with a separation of 0.23 +/- 0.1 eV (1855 +/- 81 cm(-1)) indicating excitation of an NO stretch, as was found for Ni(eta-C5H5)(NO).

  DOI：

  10.1016/s0022-328x(96)06583-7

文献信息

• Schneider, Jörg J.; Goddard, Richard; Krüger, Carl, Organometallics, 1991, vol. 10, # 3, p. 665 - 670
  作者：Schneider, Jörg J.、Goddard, Richard、Krüger, Carl

  DOI：——

  日期：——
• Pentamethylcyclopentadienylnickelnitrosyl: Synthesis and photoelectron spectrum
  作者：Jennifer C. Green、Claire Underwood

  DOI：10.1016/s0022-328x(96)06583-7

  日期：1997.2

  The synthesis and photoelectron spectrum of Ni(eta-C(5)Me(5))(NO) are reported. The vertical ionisation energies of the first, three photoelectron bands are all lower than those of Ni(eta-C5H5)(NO). The magnitudes of the shifts indicate that the first band should be assigned to a (2)E(1) ion state, the second to both a (2)A(1) and a (2)E(2) ion state and the third to a (2)E(1) ion state. The first band shows a high energy shoulder, with a separation of 0.23 +/- 0.1 eV (1855 +/- 81 cm(-1)) indicating excitation of an NO stretch, as was found for Ni(eta-C5H5)(NO).
• Combined X-ray Diffraction and Density Functional Study of [Ni(NO)(η⁵-Cp*)] in the Ground and Light-Induced Metastable States
  作者：Dmitry V. Fomitchev、Thomas R. Furlani、Philip Coppens

  DOI：10.1021/ic9713644

  日期：1998.4.1

  The crystal structure of [Ni(NO)(eta(5)-Cp*)] in the light-induced metastable state was determined by X-ray diffraction at 25 K of a crystal with a 47% metastable-state population. The most significant geometrical change is the formation of a side (eta(2)) bound structure with an Ni-N-O angle of 92(1)degrees, compared with 179.2(2)degrees in the most stable configuration, and a corresponding Ni-O distance of 2.09 Angstrom. An elongation of the Ni-N bond by 0.08(1) Angstrom and local distortions in the pentamethylcyclopentadienyl ring are also observed. Geometry optimizations, carried out using density functional theory, confirm that the [Ni(eta(2)-NO)(eta 5-Cp*)] structure corresponds to a local minimum with energy 0.99 eV above that of the stable isomer and predict a second local minimum at 1.85 eV for the isonitrosyl, [Ni(ON)(eta(5)-Cp*)], structure. Geometrical parameters obtained from the theoretical calculation for [Ni(eta(2)-NO)(eta(5)-Cp*)] agree reasonably well with the experimental findings. This is the first example of a side-bound nitrosyl complex generated by photoirradiation of an M(NO)}(10) ground-state configuration. Its geometry is comparable with that of the photoinduced metastable state (MS(2)) of sodium nitroprusside, which in its ground state has the M(NO)}(6) configuration.