bis(1-methyl-2-imidazolyl)methoxymethane | 125127-70-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: bis(1-methyl-2-imidazolyl)methoxymethane
• 英文别名: 2-[Methoxy-(1-methylimidazol-2-yl)methyl]-1-methylimidazole
• CAS: 125127-70-0
• 化学式: C₁₀H₁₄N₄O
• 分子量: 206.247
• InChiKey: ZDNOGHBCTKTDIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  44.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  potassium tetrachloroaurate(III) 、 bis(1-methyl-2-imidazolyl)methoxymethane 以 甲醇 为溶剂， 以48%的产率得到[(bis(1-methyl-2-imidazolyl)methoxymethane) gold(III)] [dichlorogold(I)]
  参考文献：
  名称：

  Dichlorogold(III) complexes of bis(1-methyl-2-imidazolyl)ketone and related ligands: Geometrical and electronic structures

  摘要：

  The ligand bis(1-methyl-2-imidazolyl)ketone (bik) was studied by DFT with respect to the energy minimum conformation in the neutral and the anion radical state. The hitherto unknown crystal structure of bik is reported. X-ray diffraction studies of cationic dichlorogold(III) complexes with bik and the related bis(1-methyl-2-imidazolyl)methoxymethane and bis(1-methyl-2-imidazolyl)hydroxymethane ligands showed the DFT-supported N,N'-coordination to form six-membered chelate rings. The LUMO of [(bik)AuCl2](+) was calculated as Au-Cl centered in agreement with electrochemical and EPR results. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.03.008

文献信息

• Dichlorogold(III) complexes of bis(1-methyl-2-imidazolyl)ketone and related ligands: Geometrical and electronic structures
  作者：Ece Bulak、Orkan Sarper、Akbey Dogan、Falk Lissner、Thomas Schleid、Wolfgang Kaim

  DOI：10.1016/j.poly.2006.03.008

  日期：2006.9

  The ligand bis(1-methyl-2-imidazolyl)ketone (bik) was studied by DFT with respect to the energy minimum conformation in the neutral and the anion radical state. The hitherto unknown crystal structure of bik is reported. X-ray diffraction studies of cationic dichlorogold(III) complexes with bik and the related bis(1-methyl-2-imidazolyl)methoxymethane and bis(1-methyl-2-imidazolyl)hydroxymethane ligands showed the DFT-supported N,N'-coordination to form six-membered chelate rings. The LUMO of [(bik)AuCl2](+) was calculated as Au-Cl centered in agreement with electrochemical and EPR results. (C) 2006 Elsevier Ltd. All rights reserved.