trans-[ReOCl2(hbt)(PPh3)] | 1030830-43-3

• 英文名称: trans-[ReOCl2(hbt)(PPh3)]
• 英文别名: trans-[ReOCl2(2-(2'-hydroxyphenyl)benzothiazolato)(triphenylphosphine)]
• CAS: 1030830-43-3
• 化学式: C₃₁H₂₃Cl₂NO₂PReS
• 分子量: 761.682
• InChiKey: HXZXDSQXWOXXFP-UHFFFAOYSA-K

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：

  [ReOCl₃(PPh₃)₂] 、 2-(2-羟基苯基)苯并噻唑 、 乙腈 以 丙酮 为溶剂， 以68%的产率得到cis-[ReOCl2(hbt)(PPh3)]*MeCN
  参考文献：
  名称：

  Novel oxorhenium complexes with 2-(2′-hydroxyphenyl)-2-benzothiazolinato ligand: X-ray studies, spectroscopic characterization and DFT calculations

  摘要：

  The [ReOX2(hbt)(EPh3)] (X = Cl, Br; E = As, P) chelates have been prepared in the reactions of [ReOX3(EPh3)(2)] complexes (X = Cl, Br; E = P, As) with 2-(2'-hydroxyphenyl)-2-benzothiazole (hbtH) in acetone. From the reactions of [ReOX3(PPh3)(2)] with hbtH two kind of crystals [ReOX2(hbt)(PPh3)]center dot MeCN and [ReOX2(hbt)(PPh3)] with different arrangement of halide ions (cis and trans) were isolated, whereas the [ReOX3(AsPh3)(2)] oxocompounds react with hbtH to give only cis-halide isomers. The complexes were structurally and spectroscopically characterised. The electronic structures of both [ReOBr2(hbt)(PPh3)] isomers have been calculated with the density functional theory (DFT) method. The TDDFT/PCM calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase of cis- and trans-halidc isomers of [ReOBr2(hbt)(PPh3)] and the UV-Vis spectra of these complexes have been discussed on this basis. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.02.018