Our new publication in J. Chem. Phys. identifies the weak pyrazole:CO₂ complex using rotational spectroscopy and theoretical calculations, including #topology and #MachineLearning:

pubs.aip.org/aip/jcp/arti...

#weakinteractions #NCI #tetrelbond #hydrogenbond

@aip-publishing.bsky.social

Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and stat

A greenhouse gas molecule such as CO₂ is small and elusive... few CO₂ complexes with heterocycles are known experimentally!

pubs.aip.org/aip/jcp/arti...

#weakinteractions #NCI #tetrelbond #hydrogenbond