Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction
Literature Information
Veselko Žagar, Kazuma Gotoh, Hiroyuki Ishida, Akiko Konnai, Daiki Amino
Protons involved in the H-bond system in 1,2-diazine–chloranilic acid (2 : 1) are assumed to be in jumping motion in the double-minimum potential corresponding to the two extreme electronic states of O–H⋯N and O−⋯H–N+. 14N nuclear quadrupole coupling constants were determined by 1H–14N nuclear quadrupole double resonance. Assuming that the observed coupling constants are result of a fast exchange of the two extreme electronic states, the coupling constants for each state were estimated by use of the equilibrium populations of the two extreme states determined from multi-temperature X-ray single-crystal diffraction. It was suggested that not only the population but also the electron distribution of the extreme electronic states itself changes with temperature.
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