Correlation between proton transfer and 35Cl NQR frequency as well as molecular geometry of chloranilic acid in co-crystals with some organic bases

Tetsuo Asaji, Janez Seliger, Veselko Žagar, Hiroyuki Ishida

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Proton transfer in hydrogen-bonded organic co-crystals of chloranilic acid with some organic bases was investigated by nuclear quadrupole resonance (NQR) spectroscopy. The 35ClNQRfrequencies of chloranilic acid molecule as well as 14NNQRfrequencies of the organic base molecule were measured with the conventional pulse methods as well as double-resonance methods, respectively. The extent of proton transfer in the O⋯H⋯N hydrogen bondwas estimated from Townes-Dailey analysis of the 14N NQR parameters. The 35Cl NQR frequency andmolecular geometry of chloranilic acid are correlated to the extent of proton transfer in the protonation process of the organic base molecule. It is shown that the hydrogen bond affects the p-electron system of chloranilic acid. Geometry dependence of the O⋯H⋯N hydrogen bond, i.e. the H-N valence bond order versus the hydrogen-bond geometry correlation is also discussed.

Original languageEnglish
Pages (from-to)531-536
Number of pages6
JournalMagnetic Resonance in Chemistry
Volume48
Issue number7
DOIs
Publication statusPublished - Jul 1 2010

Keywords

  • Cl
  • Double resonance
  • Hydrogen bond
  • Molecular co-crystal
  • Molecular structure
  • N
  • NQR
  • Proton transfer

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

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