nitrous acid compound with argon (1:1) | 156570-67-1

• 英文名称: nitrous acid compound with argon (1:1)
• CAS: 156570-67-1
• 化学式: Ar*NO₂
• 分子量: 85.9535
• InChiKey: RGKFESNNMCWFSP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  4.0
• 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：
  49.33
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  氩 、 二氧化氮 以 neat (no solvent) 为溶剂， 生成 nitrous acid compound with argon (1:1)
  参考文献：
  名称：

  开壳复合物ArNO 2的微波光谱

  摘要：

  5 05 ←4 04，4 04 ←3 03，3 03 ←2 02和2 02 ←1 01旋转的开壳层面包车范德华复杂ARNO转变2已使用傅立叶变换光谱仪微波观察。该复合物是通过在氩气中以超声方式使NO 2气体膨胀产生的。光谱显示出精细的，磁性的超精细的和电的四极结构。数据已拟合到半刚性哈密顿量，以确定K itA的分子参数= 0状态。我们讨论了这些派生参数对复杂结构的电子和几何结构的影响。

  DOI：

  10.1016/0009-2614(94)00369-6

文献信息

• A high resolution spectroscopic study of the open‐shell complex ArNO₂
  作者：Russell J. Low、Matthew D. Brookes、Christopher J. Whitham、Brian J. Howard

  DOI：10.1063/1.472998

  日期：1996.10.22

  Microwave and infrared spectra of the open-shell complex ArNO2 have been recorded. The microwave spectrum (6–18 GHz) consisted solely of the a-type transitions 505←404, 404←303, 303←202, and 202←101 involving the Ka=0 state and 523←422, 524←423, 422←321, 423←322, 321←220, 322←221 involving the Ka=2 state. These transitions showed structure due to fine, magnetic hyperfine and electric quadrupole interactions. The infrared spectrum, associated with the ν3 asymmetric vibrational mode of the NO2 monomer, consisted of three bands (RP0, RQ0, and RR0 and both K doublets of PP2, PQ2, and PR2) centered around 1615 cm−1. The data have been fitted to a semirigid Hamiltonian to determine the molecular parameters. The derived parameters are analyzed in terms of those of the free NO2 radical. Changes in these parameters upon complexation can be caused by a geometric effect due to the rotation of the inertial axes from the monomer to the complex, and an electronic effect caused by a distortion of the electronic wave functions on complex formation. The electronic changes (which may give an indication of incipient chemical bond formation) are shown to be very small. The absence of odd Ka″ states in both the infrared and microwave spectra was rationalized in terms of a high frequency tunneling motion of the NO2 within the complex. Both a dynamics calculation and a model potential based on atom–atom interactions provided additional support for a nonplanar equilibrium structure with a low barrier to planarity.