The rotational spectrum of acetophenone-CO2: Preferred non-covalent interactions

摘要

The rotational spectrum of the acetophenone-CO2 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 (CO2)C center dot center dot center dot O tetrel bond and a secondary (C-H)(methyl)center dot center dot center dot 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-CO2 complex. (C) 2020 Elsevier B.V. All rights reserved.