3-amino-s-tetrazine*Ar2 | 140242-36-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四嗪
• 英文名称: 3-amino-s-tetrazine*Ar2
• CAS: 140242-36-0
• 化学式: Ar₂*C₂H₃N₅
• 分子量: 176.975
• InChiKey: OHZWWWPKQBERGE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.15
• 重原子数：
  9.0
• 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：
  77.58
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  氩 、 1,2,4,5-四嗪-3-胺 以 neat (no solvent, gas phase) 为溶剂， 生成 aminotetrazine argon 、 3-amino-s-tetrazine*Ar2 、 3-amino-s-tetrazine*Ar5 、 3-amino-s-tetrazine*Ar4 、 3-amino-s-tetrazine*Ar3
  参考文献：
  名称：

  The electronic spectroscopy and structure of complexes of argon with 3‐amino‐s‐tetrazine in a supersonic jet

  摘要：

  The structure and spectroscopy of van der Waals clusters between argon and 3-amino-s-tetrazine (AT) has been investigated in a supersonic jet. Low resolution vibrationally resolved fluorescence excitation spectra of AT at a variety of argon gas concentrations enable us to assign the origin transitions for the clusters AT–Arn, where n=1 through 6. The frequencies of the van der Waals vibrational modes of these clusters are determined, both in the excited states from the excitation spectra, and in the ground state from single vibronic level emission spectra. High resolution spectroscopy is used to resolve rotational structure in the origin transitions of some of the clusters, and this provides structural information about the clusters. The argon atom in AT-Ar is found to be above the tetrazine ring, and the argon atoms in AT–Ar2 are found to be above and below the tetrazine ring, in all cases having a van der Waals bond length of about 3.3 Å. This work is useful in interpreting the results of our previous study on the photodissociation dynamics of van der Waals clusters between argon and AT.

  DOI：

  10.1063/1.459939