sodium 4,5-dicyanoimidazolate | 105754-33-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: sodium 4,5-dicyanoimidazolate
• 英文别名: Na(im-CN2)
• CAS: 105754-33-4
• 化学式: C₅HN₄*Na
• 分子量: 140.08
• InChiKey: XXSXDMUSYLBOEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.21
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  74.57
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  sodium 4,5-dicyanoimidazolate 、 dichloro(4,4'-di-tert-butyl-2,2'-bipyridine)palladium(II) 、 lithium perchlorate 以 水 、 乙腈 为溶剂， 以68%的产率得到[Pd(4,4'-di-tert-butyl-2,2'-bipyridine)(4,5-dicyanoimidazolate)]3[ClO₄]3
  参考文献：
  名称：

  Molecular Pd(II) and Pt(II) triangles containing 4,5-dicyanoimidazolate and diimine ligands: Self-assembly, spectroscopic, and photophysical properties

  摘要：

  Two isostructural molecular triangles, [M(d-t-bpy)(im-CN2)](3)(ClO4)(3) (M Pd 1, Pt 2; d-t-bpy 4,4'-di-tert-butyl-2,2'-bipyridine, im-CN2 4,5-dicyanoimidazolate), were synthesized and characterized by the X-ray diffraction study. Both 1 and 2 show molecular capsule-like structures in the solid state, which were built from two triangles in a head-to-tail manner and one ClO4- anion entrapped inside the cavity. It is noted that there are some anion center dot center dot center dot pi and -C, N center dot center dot center dot pi interactions as an origin of electrostatic forces found in both 1 and 2, and these weak interactions with non-classical hydrogen bonding are most likely responsible for the formation of molecular capsules. In addition, 2 shows a vibronic-structured emission at ca. 457, 486, and 520 nm in solution, which is absent in 1. The observed vibronic spacing of 1200-1400 cm(-1) is within the expected stretching frequencies of aromatic diimines in the excited state, and the vibronic emission is thus suggested due to an intraligand transition of d-t-bpy possibly mixing with a metal-to-ligand charge-transfer transition. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.01.027

文献信息

• Dicyanoimidazole complexes of Cu(I): a carbonyl assisted alcoholysis of nitrile
  作者：P.G. Rasmussen、Lin Rongguang、W.M. Butler、J.C. Bayón

  DOI：10.1016/s0020-1693(00)86400-2

  日期：1986.8

  with 4,5dicyanoimidazole. This ligand is far more acidic than imidazole and in all cases forms complexes as the anion. The presence of carbon monoxide with Cu(I) assists in the rapid alcoholysis of one of the nitrile groups. The resulting imino-ester remains coordinated to the copper in the phosphine derivative as confirmed by X-ray crystallography. The composition CUC~~H~~N4Pz crystallizes in the

  我们描述了一系列的化合物，这些化合物是由Cu（1）与4,5二氰基咪唑的反应产生的。该配体比咪唑酸性强，并且在所有情况下都形成络合物作为阴离子。一氧化碳与Cu（I）的存在有助于腈基之一的快速醇解。通过X射线晶体学证实，所得的亚氨基酯保持与膦衍生物中的铜配位。每个细胞中，组成CUC ~~ H ~~ N4Pz在空间群Pbca中结晶，a = 14.140（4），b = 21.466（7），c = 24.577（8）a，Z = 8个分子。铜是四个配位，二齿亚氨基酯咪唑几乎是平面的。