苯乙酮 - 一氧化碳的转动光谱：优先的非共价相互作用。

The rotational spectrum of acetophenone-CO: Preferred non-covalent interactions.

作者信息

Li Meng, Lei Juncheng, Feng Gang, Grabow Jens-Uwe, Gou Qian

机构信息

Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China.

Institut für Physikalische Chemie & Elektrochemie, Gottfried Wilhelm Leibniz Universität Hannover, Callinstraβe 3A, 30167 Hannover, Germany.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2020 Sep 5;238:118424. doi: 10.1016/j.saa.2020.118424. Epub 2020 Apr 28.

DOI:10.1016/j.saa.2020.118424

PMID:32428702

Abstract

The rotational spectrum of the acetophenone-CO complex was investigated by pulsed jet-expansion Fourier transform microwave spectroscopy combined with ab initio calculations. In the supersonically cooled jet, only one isomer has been observed which is characterized by a dominant (CO)C···O tetrel bond and a secondary (C-H)∙∙∙O weak hydrogen bond. Johnson's non-covalent interaction, Bader's quantum theory of atoms in molecules and Symmetry-Adapted Perturbation Theory analyses have been applied to understand better the nature of non-covalent interactions in the acetophenone-CO complex.

摘要

通过脉冲喷射膨胀傅里叶变换微波光谱结合从头算计算研究了苯乙酮 - CO配合物的转动光谱。在超声速冷却射流中，仅观察到一种异构体，其特征是存在一个占主导地位的（CO）C···O四元键和一个次要的（C - H）∙∙∙O弱氢键。已应用约翰逊非共价相互作用、巴德分子中原子的量子理论和对称适配微扰理论分析，以更好地理解苯乙酮 - CO配合物中非共价相互作用的本质。