高分辨旋转光谱揭示的布洛芬微溶剂复合物。

Microsolvated complexes of ibuprofen as revealed by high-resolution rotational spectroscopy.

机构信息

Departamento de Química Física y Química Inorgánica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid, Spain.

出版信息

Phys Chem Chem Phys. 2018 Jun 13;20(23):15635-15640. doi: 10.1039/c8cp01088a.

DOI:10.1039/c8cp01088a

PMID:29781484

Abstract

Hydrogen-bonded complexes between ibuprofen and water generated in a supersonic expansion were characterized using chirped-pulse Fourier transform microwave spectroscopy in the 2-8 GHz frequency range. Four spectra were observed allowing the determination of their rotational parameters. Comparison with quantum-chemical calculations led to their identification as the lowest energy 1 : 1 ibuprofen-water complexes. These correspond to the complexes between water and the four different conformers of ibuprofen previously detected in the gas phase, owing to their similar stabilization energies and abundances. Water seems to not change the conformational distribution of ibuprofen.

摘要

在超声速膨胀过程中生成的布洛芬和水的氢键复合物，使用啁啾脉冲傅里叶变换微波光谱法在 2-8 GHz 的频率范围内进行了表征。观察到了四个光谱，从而确定了它们的转动参数。与量子化学计算的比较导致了它们的鉴定，即最低能量的 1:1 布洛芬-水复合物。这些复合物对应于先前在气相中检测到的四种不同构象的布洛芬与水之间的复合物，这归因于它们相似的稳定能和丰度。水似乎不会改变布洛芬的构象分布。