[(η5-C5H5)Cr(hydrotris(pyrazolyl)borate)] | 420120-66-7

• 英文名称: [(η5-C5H5)Cr(hydrotris(pyrazolyl)borate)]
• CAS: 420120-66-7
• 化学式: C₁₄H₁₅BCrN₆
• 分子量: 330.12
• InChiKey: UBVBQMUXVSFJIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  双(环戊二烯)铬 、 三吡唑啉基硼氢钾 以 四氢呋喃 为溶剂， 以0%的产率得到[(η5-C5H5)Cr(hydrotris(pyrazolyl)borate)]
  参考文献：
  名称：

  CrCp*Tp:  A High-Spin Cr(II) Sandwich Complex with a Large Structural Distortion

  摘要：

  CrCp*Tp was synthesized from the reaction of [CrCp*Cl](2) and KTp. Magnetic measurements indicate it to have a high-spin (S = 2) electronic configuration from 5 to 300 K. A single-crystal X-ray study reveals bond lengths typical for a high-spin configuration and a pronounced Jahn-Teller distortion. The nature of this distortion was probed by DFT calculations and the variation in bond lengths successfully reproduced. The metal-based HOMO is significantly antibonding with respect to a single pyrazolyl ring only.

  DOI：

  10.1021/ic0255151