Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bond in the novel class of anionic H-chelates: 6-Nitro-2,3-dipyrrol-2-ylquinoxaline anion

Distribution of hydrogen bond distances of 6-nitro-2,3-dipyrrol-2-ylquinoxaline anion: (a) N-H vs. H-N and (b) N-H vs. N-N from the CPMD and PIMD simulations.