[Nb(η5-C5H5)2(propane-1,3-dithiolate)] | 500895-67-0

• 英文名称: [Nb(η5-C5H5)2(propane-1,3-dithiolate)]
• CAS: 500895-67-0
• 化学式: C₁₃H₁₆NbS₂
• 分子量: 329.308
• InChiKey: KBVGQUWQLBAYHB-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：

  cyclopenta-1,3-diene,cyclopentane,dichloroniobium 、 1,3-Propanedithiol, disodium salt 以 甲苯 为溶剂， 以71%的产率得到[Nb(η5-C5H5)2(propane-1,3-dithiolate)]
  参考文献：
  名称：

  X-ray structure of [Nb(η5-C5H5)2(SCH2CH2CH2S].

  摘要：

  [Nb(eta(5) -C5H5)(2)PDT] (1) (PDT= propane-1,3-dithiolate), eta(5)-C5H5 = Cp, in the chair form, was characterized by spectroscopic methods as well as by X-ray crystallography, that indicated a tetrahedral geometry around niobium. Quantum chemistry calculations were performed for 1, for the hypothetical complex containing the five member ring metallacycle [NbCp2EDT], (EDT = ethane-1,2-dithiolate), (2), as well for the cationic complex analog of 2, [NbCp2EDT](+), 2(+). The data obtained indicated also a tetrahedral geometry around niobium in 2, with a S-Nb-S angle of 82.1degrees. The five-membered ring adopts a twisted conformation, with the carbon atoms lying +/-12.5degrees above and below the S-Nb-S plane, resulting in the conformers lambda and Delta, that are separated by an ROHF/ECP barrier of 8.6 kcal mol(-1). For 2(+), the S-Nb-S angle was found to increase to 85.6degrees, in agreement with the fact that the single occupied SOMO orbital is expected to keep the L-M -L' angle to values close to 80degrees. For complex 1 the obtained theoretical results are in good agreement with parameters obtained from the X-ray crystallographic studies. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(02)01179-8