argon-formic acid-d1 complex | 153718-81-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: argon-formic acid-d1 complex
• CAS: 153718-81-1
• 化学式: Ar*CH₂O₂
• 分子量: 86.9657
• InChiKey: HGEJMMIQXNVLQY-RWQOXAPSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 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：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  deuterated formic acid 、 氩 以 neat (no solvent, gas phase) 为溶剂， 生成 argon-formic acid-d1 complex
  参考文献：
  名称：

  氩甲酸范德华配合物的微波光谱和结构

  摘要：

  The argon-formic acid van der Waals dimer was studied by Fourier transform microwave spectroscopy. The structure was found to be planar (or very nearly so), with the argon attracted to the acidic hydrogen and carbonyl oxygen. This was determined from assigning the rotational spectrum of three isotopic species: normal, Ar.DCOOH, and Ar.(HCOOH)-C-13. The distance from the argon to the carbonyl oxygen was 3.71(3) Angstrom, to the acidic hydrogen 2.81(3) Angstrom, and to the center of mass of formic acid 3.732(2) Angstrom. The deuterium quadrupole coupling constants were determined for the formic acid-d(1) (DCOOH) complex as chi(aa) = 135(2) kHz, chi(bb) = -75(2) kHz. The dipole moment was also determined as mu = 1.305(1) D. An induction model was employed to explain the decrease in the dipole moment compared to free formic acid. A dispersive model was used to rationalize the structural data. The binding energy of the dimer was estimated to be 144.4(2) cm(-1) from centrifugal distortion data and a Lennard-Jones potential.

  DOI：

  10.1021/j100060a003