Rotational spectrum and theoretical calculations of pyrazole⋯CO2 complex: Tetrel and hydrogen bond interactions
Abstract
The complex between pyrazole and carbon dioxide has been generated in a supersonic jet and characterized using Fourier transform microwave spectroscopy and state of the art CCSD(T) theoretical calculations. The complex presents a planar configuration showing a simultaneous N⋯C=O n → π* tetrel bond and a NH⋯O hydrogen bond. The TS internal rotation barrier that interconverts the oxygen atoms of CO2 has been calculated to be 10 kJ mol-1 at the CCSD(T) level. The electronic characteristics of the minimum and TS have been analyzed. Machine learning methods have been applied to predict the potential energy surface of the pyrazole⋯carbon dioxide complex.
Fields of Study & Subjects
Molecular Spectroscopy and Structure
Advanced Chemical Physics Studies
Astrophysics and Star Formation Studies
Publication details
- Journal / source
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Volume
- 164
- Issue
- 4
- Publication date
- 26 January 2026
- Language
- EN