[2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine](dithiocyanato)mercury(II) | 959861-65-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine](dithiocyanato)mercury(II)
• 英文别名: Hg(bdmpp)(SCN)2
• CAS: 959861-65-5
• 化学式: C₁₇H₁₇HgN₇S₂
• 分子量: 584.091
• InChiKey: JKRNVNKEKKRGKD-UHFFFAOYSA-L

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：

  mercury(II) thiocyanate 、 2,6-二(3,5-二甲基吡唑-1-基)吡啶 以 甲醇 、 乙腈 为溶剂， 以80%的产率得到[2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine](dithiocyanato)mercury(II)
  参考文献：
  名称：

  Experimental and computational study on [2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine]-(dithiocyanato)mercury(II)

  摘要：

  The mercury complex of 2,6-bis(3,5-dimethyl-N-pyrazolyl)pyridine (bdmpp) has been synthesized and characterized by X-ray diffraction, IR, UV-Vis and TGA-DTA methods. The structure consists of units in which the mercury atom is pentacoordinate with two sulfur and three nitrogen atoms. [Hg(bdmpp)(SCN)(2)] has a distorted square pyramid geometry. Calculations using both PM3 and density functional theory (DFT) methods were also carried out on the studied complex. The optimized geometries from both methods agree with the X-ray structure well. The infrared spectrum of the title complex was studied in the 4000-400 cm(-1) frequency range, experimentally and theoretically. The experimental results are in better agreement with the DFT results at the B3LYP/LanL2DZ level than semiempirical results at the PM3 level. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.07.021