二氰胺铵 | 14265-42-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 二氰胺铵
• 英文名称: ammonium dicyanamide
• 英文别名: dicyanamid; ammonium-(dicyano-amide)；Dicyanamid; Ammonium-(dicyan-amid)；Dicyanamid; Ammonium-Verbindung
• CAS: 14265-42-0
• 化学式: C₂HN₃*H₃N
• 分子量: 84.0806
• InChiKey: GCMIVBDGXCCOEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  6.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  94.61
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  二氰胺铵 反应 5.0h， 生成 蜜勒胺
  参考文献：
  名称：

  Melem (2,5,8-Triamino-tri-s-triazine), an Important Intermediate during Condensation of Melamine Rings to Graphitic Carbon Nitride:  Synthesis, Structure Determination by X-ray Powder Diffractometry, Solid-State NMR, and Theoretical Studies

  摘要：

  Single-phase melem (2,5,8-triamino-tri-s-triazine) C6N7(NH2)(3) was obtained as a crystalline powder by thermal treatment of different less condensed C-N-H compounds (e.g., melamine C3N3(NH2)(3), dicyandiamide H4C2N4, ammonium dicyanamide NH4[N(CN)(2)], or cyanamide H2CN2, respectively) at temperatures up to 450 degreesC in sealed glass ampules. The crystal structure was determined ab initio by X-ray powder diffractometry (Cu Kalpha(1): P2(1)/c (No. 14), a = 739.92(1) pm, b = 865.28(3) pm, c = 1338.16(4) pm, beta = 99.912(2)degrees, and Z = 4). In the solid, melem consists of nearly planar C6N7(NH2)(3) molecules which are arranged into parallel layers with an interplanar distance of 327 pm. Detailed C-13 and N-15 MAS NMR investigations were performed. The presence of the triamino form instead of other possible tautomers was confirmed by a CPPI (cross-polarization combined with polarization inversion) experiment. Furthermore, the compound was characterized using mass spectrometry, vibrational (IR, Raman), and photoluminescence spectroscopy. The structural and vibrational properties of molecular melem were theoretically studied on both the B3LYP and the MP2 level. A structural optimization in the extended state was performed employing density functional methods utilizing LDA and GGA. A good agreement was found between the observed and calculated structural parameters and also for the vibrational frequencies of melem. According to temperature-dependent X-ray powder diffractometry investigations above 560 degreesC, melem transforms into a graphite-like C-N material.

  DOI：

  10.1021/ja0357689
• 作为产物：
  描述：

  sodium dicyanamide 在 氯化铵 作用下， 以 甲醇 、 水 为溶剂， 以95%的产率得到二氰胺铵
  参考文献：
  名称：

  Peralkylated imidazolium carbonate ionic liquids: synthesis using dimethyl carbonate, reactivity and structure

  摘要：

  三烷基和四烷基咪唑通过二甲基碳酸酯被季铵化成它们对应的离子液体。

  DOI：

  10.1039/c4nj01301h