报告题目：Microwave Spectroscopic and ab initio Studies of Hydrogen Bonding
报告人：Prof. Dr. Wolfgang Jäger
Department of Chemistry, University of Alberta, Canada
Hydrogen bonding plays a pivotal role in a range of areas, and determines, for example, properties of many materials and structures of proteins and their interactions in living systems. One of our interests is the formation of secondary organic aerosol, in particular the initial stages of aerosol particle formation. It is thought that organic acids, water, sulfuric acid, and ammonia play crucial roles, through formation of hydrogen bonds, in the formation of the so-called critical nucleus.
Microwave, rotational spectroscopy, in combination with ab initio electronic structure calculations, is a particularly powerful approach to study hydrogen bonding interactions. In this presentation, I will discuss several systems, namely oxalic acid - H2O, methyl salicylate - H2O, and formic acid - H2O2. In some of the spectra, splittings of rotational lines were observed, which are attributed to large amplitude tunneling motions involving the water moiety or methyl internal rotation. The results of ab initio calculations are interpreted using the quantum theory of atoms in molecules and non-covalent interactions approaches to shed light on the hydrogen bonding interactions.