Hydrogen bonding in 1,2-diazine-chloranilic acid (2: 1111) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction

Janez Seliger, Veselko Žagar, Kazuma Gotoh, Hiroyuki Ishida, Akiko Konnai, Daiki Amino, Tetsuo Asaji

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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.

Original languageEnglish
Pages (from-to)2281-2286
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number13
Publication statusPublished - Mar 31 2009


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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