[zirconium(IV)(tBuCH(η5-C5Me4)(η5-C5H4))(4-mercaptophenolate)2] | 1257531-84-2

• 英文名称: [zirconium(IV)(tBuCH(η5-C5Me4)(η5-C5H4))(4-mercaptophenolate)2]
• CAS: 1257531-84-2
• 化学式: C₃₁H₃₆O₂S₂Zr
• 分子量: 595.982
• InChiKey: JZASOXIGQZIUBT-YTNSDAIYSA-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：

  [zirconium(IV)((tBu)CH(η5-C5Me4)(η5-C5H4))(dimethyl)] 、 4-羟基苯硫酚 以 甲苯 为溶剂， 以56%的产率得到[zirconium(IV)(tBuCH(η5-C5Me4)(η5-C5H4))(4-mercaptophenolate)2]
  参考文献：
  名称：

  C-ansa-zirconocene complexes with O/S donor ligands: Novel homoleptic six coordinate 4-mercaptophenolate complex of Zr(IV)

  摘要：

  New C-ansa-zirconocene complexes containing methoxythiophenolate and mercaptophenolate ligands have been synthesized and characterized. The reaction of (HSC6H4-n-OMe) (n = 2, 3 or 4) with [Zr{(t-Bu)HC(eta(5)-C5Me4)(eta(5)-C5H4)}Me-2] (1) led to the formation of monosubstituted complexes [Zr{(t-Bu) HC(eta(5)-C5Me4)(eta(5)-C5H4)}Me(kappa,S-SC6H4-n-OMe)] (n = 2 (2); n = 3 (3)) and the disubstituted complex [Zr{(t-Bu)HC(eta(5)-C5Me4)(eta(5)-C5H4)}(kappa, S-SC6H4-4-OMe)(2)] (4). The complexes [Zr{(R)HC(eta(5)-C5Me4)(eta(5)-C5H4)}(kappa,O-OC6H4-4-SH)(2)] (R= t-Bu (6); R = CH2CH=CH2 (7)) and [Zr(eta(5)-C5H4)(2)(OC6H4-n-SH)(2)] (n = 3 (9); n = 4 (10)) have been synthesized using the corresponding dimethyl zirconocene and mercaptophenol. However, the reaction of [Zr{(t-Bu)HC(eta(5)-C5Me4)(eta(5)-C5H4)}Cl-2] (11) with 4-mercaptophenol in the presence of NEt3 led to the formation of the first example of a homoleptic six-coordinate mercaptophenolate complex of zirconium, namely [HNEt3](2)[Zr(kappa,O-OC6H4-4-SH)(6)] (12). Complex 12 can be obtained in higher yield by the reaction of ZrCl4 with six equivalents of 4-mercaptophenol and NEt3. The reaction of 12 with [Zr(eta(5)-C5H4) Cl-2(2)] gave the unexpected disubstituted complex [Zr(eta(5)-C5H4)(2)(OC6H4-4-SH)(2)] (10). The molecular structures of 4 and 12 have been determined by single-crystal X-ray diffraction studies. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.07.003