(η(5)-C5Me5)2Zr(OPh)2 | 116436-99-8

• 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: (η(5)-C5Me5)2Zr(OPh)2
• 英文别名: Cp'2Zr(OC6H5)2
• CAS: 116436-99-8
• 化学式: C₃₂H₄₀O₂Zr
• 分子量: 547.892
• InChiKey: CRLIJZODUDWAMC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  10.34
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (η(5)-C5Me5)2Zr(OPh)2 在 HCl 作用下， 以 甲苯 为溶剂， 以>99的产率得到bis(pentamethylcyclopentadienyl)zirconium(IV) dichloride
  参考文献：
  名称：

  Organometallic thermochemistry. Metal hydrocarbyl, hydride, halide, carbonyl, amide, and alkoxide bond enthalpy relationships and their implications in pentamethylcyclopentadienyl and cyclopentadienyl complexes of zirconium and hafnium

  摘要：

  DOI：

  10.1021/ja00231a020
• 作为产物：
  描述：

  bis(pentamethylcyclopentadienyl)zirconium dimethyl 在 phenol 作用下， 以 甲苯 为溶剂， 以60%的产率得到(η(5)-C5Me5)2Zr(OPh)2
  参考文献：
  名称：

  Organometallic thermochemistry. Metal hydrocarbyl, hydride, halide, carbonyl, amide, and alkoxide bond enthalpy relationships and their implications in pentamethylcyclopentadienyl and cyclopentadienyl complexes of zirconium and hafnium

  摘要：

  DOI：

  10.1021/ja00231a020

文献信息

• Terminal chalcogenido complexes of zirconium: Syntheses and reactivity of Cp2*Zr(E)(NC5H5) (E = O, S, Se, Te)
  作者：William A. Howard、Tina M. Trnka、Marcey Waters、Gerard Parkin

  DOI：10.1016/s0022-328x(96)06584-9

  日期：1997.2

  products. For example, reactions of the zirconium oxo complex Cp2*Zr(O)(NC5H5) yield Cp2*Zr(OH)2, Cp2*Zr(η2-O2CMe)(η1-OCOMe), Cp2*Zr(OPh)2, Cp2*Zr(OH)(NH2), Cp2*Zr(OH)(NHPh), Cp2*Zr(OH)[η2-N(Ph)NH2], Cp2*Zr(H)(OSiH2Ph), [Cp2*Zr(H)](μ-O)[Cp2*Zr(OH)], Cp2*Zr(OH)[η1-OC(R)=CH2] (R = Me, Ph, But), Cp2*Zr(OH)I, Cp2*Zr(OMe)I, Cp2*Zr(OSiMe3)Cl, Cp2*Zr[η2-OCH(R)OCH(R)O] (R = H, Pri, But), and Cp2*Zr[η2-OC(Ph)NC(Ph)N]

  终端锆chalcogenido络合的CP 2 * Zr的（E）（NC 5 H ^ 5）（CP * = η 5 -C 5我5 ; E = O，S，硒，碲）由CP的反应方便地合成2 *在吡啶存在下，具有N 2 O或元素硫属元素（S，Se，Te）的Zr（CO）2。这些络合物中的[Zr = E]官能团具有很高的反应活性，并且会经历各种1,2加成和环加成反应，从而产生各种各样的产物。例如，锆氧配合物CP 2 * Zr（O）（NC 5 H5）产率的CP 2 *的Zr（OH）2中，CP 2 *的Zr（η 2 -O 2 CME）（η 1 -OCOMe）中，CP 2 *锆（OPH）2中，CP 2 *的Zr（OH）（NH 2）中，CP 2 *的Zr（OH）（NHPh基）中，CP 2 *的Zr（OH）[ η 2 -N（PH）NH 2 ]中，CP 2 *锆（H）（OSiH 2 PH），混合[CP 2 * Zr的（H）]（μ-
• Syntheses of the Phenylchalcogenolate Complexes (.eta.5-C5Me5)2Zr(EPh)2 (E = O, S, Se, Te) and (.eta.5-C5H5)2Zr(OPh)2: Structural Comparisons within a Series of Complexes Containing Zirconium-Chalcogen Single Bonds
  作者：William A. Howard、Tina M. Trnka、Gerard Parkin

  DOI：10.1021/ic00127a031

  日期：1995.11

  The complete series of phenylchalcogenolate derivatives of permethylzirconocene Cp*Zr-2(EPh)(2) (Cp* = eta(5)-C-5-Me(5); E = O, S, Se, Te) has been prepared by the reactions of Cp*Zr-2(CO)(2) with PhOH and Ph(2)E(2) (E = S, Se, Te). The molecular structures of all of the derivatives Cp*Zr-2(EPh)2 have been determined by X-ray diffraction, thereby providing evidence that the nature of the bonding varies as a function of the chalcogen. Specifically, the structure of the phenoxo derivative is notably distinct from those of its heavier congeners. For example, whereas the Zr-S, Zr-Se, and Zr-Te bond lengths are comparable to the sum of their respective covalent radii, the Zr-O bond length is significantly shorter than the sum of the covalent radii, as would be anticipated due to an increased ionic contribution to the bonding. In addition, the Zr-O-C bond angle [172.7(2)degrees] in Cp*Zr-2(OPh)(2) is effectively linear, whereas the Zr-E-C bond angles for the heavier congeners are significantly bent [113 degrees-119 degrees]. Comparison of the structure of Cp*Zr-2(OPh)(2) with that of the less substituted zirconocene derivative Cp(2)Zr(OPh)(2), which possesses a bent Zr-O-C moiety [147(1)degrees], suggests that the linearity of Cp*Zr-2(OPh)(2) may be attributed to steric factors. Thus, short M-OR bond lengths and linear M-O-R angles are not necessarily a consequence of strong p pi-d pi lone pair donation from oxygen to the metal. Cp*Zr-2(OPh)2 is monoclinic: C2/c (No. 15), a = 11.049(2) Angstrom, b = 15.445(3) Angstrom, c = 17.141(3) Angstrom, beta = 104.2(1)degrees, and Z = 4. Cp*2Zr(SPh)(2) is monoclinic: C2/c (No. 15), a = 14.444(4) Angstrom, b = 11.449(2) Angstrom, c = 18.262(3) Angstrom, beta = 103.39(2)degrees, and Z = 4. Cp*Zr-2(SePh)(2) is hexagonal: P6(1) (No. 169), a = 12.903(2) Angstrom, c = 31.923(6) Angstrom, and Z = 6. Cp*Zr-2(TePh)2 is monoclinic: P2(1)/c (No. 14), a = 16.917(3) Angstrom, b = 25.326(6) Angstrom c = 15.234(4) Angstrom, beta = 107.95(2)degrees, and Z = 8. Cp(2)Zr(OPh)(2) is orthorhombic: Aba2 (No. 41), a = 8.274(3) Angstrom, b = 19.843(9) Angstrom, c = 11.586(8) Angstrom, and Z = 4.