nitrosyl chloride | 13760-04-8

• 英文名称: nitrosyl chloride
• CAS: 13760-04-8
• 化学式: ClNO
• 分子量: 65.0061
• InChiKey: VPCDQGACGWYTMC-IGMARMGPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.91
• 重原子数：
  3.0
• 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：
  29.43
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  chlorine 、 氧化亚氮 以 neat (no solvent) 为溶剂， 生成 nitrosyl chloride
  参考文献：
  名称：

  ON35Cl ν1、ν2 和 ν3 基本原理的高分辨率红外光谱

  摘要：

  摘要 用傅立叶变换干涉仪以 0.004 cm -1 的切趾分辨率记录了亚硝酰氯 ON 35 Cl 的 ν 1 、ν 2 和 ν 3 基本原理。这些数据与先前的地面振动状态的微波数据一起进行了分析，以产生 (100)、(010) 和 (001) 振动状态的改进分子参数。主要结果（以 cm -1 为单位）是： v 1 = 1 v 2 = 1 v 3 = 1 A 2.892513(18) 2.941109(9) 2.931514(12) B 0.1922820(7) 0.1906560.17(804) C 0.1800373(7) 0.1783946(8) 0.1784287(8) ν i 1799.7316(2) 595.8518(2) 331.9707(2) 此外，已经获得了这些正常模式的每个离心畸变常数的数值。

  DOI：

  10.1016/0022-2852(88)90062-8

文献信息

• Far-infrared spectra and ab initio calculations of nitrosyl chloride
  作者：J.R. Durig、T.J. Geyer、Young Hae Kim、V.F. Kalasinsky、J.K. McDonald

  DOI：10.1016/0022-2860(91)80151-s

  日期：1991.4

  The far-infrared spectra of (ON35Cl)-Cl-35 and (ON37Cl)-Cl-37 were recorded from 20 to 100 cm-1 at a resolution of 0.004 cm-1. Thirteen pure rotational Q branches were assigned for each molecule in the ground vibrational state from which the rotational constants A and the distortion constants DELTA-K and phi-K were obtained utilizing previously reported values of the constants B and C from microwave studies. Rotational Q branches were also observed for both molecules in two vibrationally excited states. Ab initio calculations up to those using fourth-order perturbation (MP4) with configuration interaction utilizing the 6-31G* basis set were carried out. Optimized geometries obtained at this level are compared with those obtained with smaller basis sets without configuration interaction and with the experimentally determined values. Force constants were calculated which are compared with the values previously reported. The potential energy distributions and quartic distortion constants were obtained at all levels of ab initio calculations up to MP2/6-31G*.