(η5-C5Me5)2Zr(SPh)2 | 171364-66-2

• 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: (η5-C5Me5)2Zr(SPh)2
• 英文别名: benzenethiolate;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+)
• CAS: 171364-66-2
• 化学式: C₃₂H₄₀S₂Zr
• 分子量: 580.026
• InChiKey: VITXRDNEXCMYRS-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  bis(pentamethylcyclopentadienyl)zirconium(IV) dichloride 、 苯硫酚 以 乙二醇二甲醚 为溶剂， 以69%的产率得到(η5-C5Me5)2Zr(SPh)2
  参考文献：
  名称：

  Yam, Vivian Wing-Wah; Qi, Gui-Zhong; Cheung, Kung-Kai, Journal of the Chemical Society, Dalton Transactions, 1998, # 11, p. 1819 - 1823

  摘要：

  DOI：

文献信息

• 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.