A critical evaluation of the s-cis-trans isomerism of 2-acetylpyrrole and its N-methyl derivative through infrared and NMR spectroscopies and theoretical calculations

- Conformational equilibria of some pyrrole derivatives were analyzed.
- Theoretical calculations in the isolated phase and in solution were performed.
- Infrared spectra showed only the N,O-cis isomer in different solvents.
- AP dimer intermolecular HB was characterized by QTAIM method and BSSE calculations.
- Low temperature 13C NMR spectra showed no separated signals for the conformers.