Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by 35Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction

Yasuhiro Tobu, Ryuichi Ikeda, Taka Aki Nihei, Kazuma Gotoh, Hiroyuki Ishida, Tetsuo Asaji

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The temperature dependence of 35Cl NQR frequencies and the spin-lattice relaxation times T1 has been measured in the wide temperature range of 4.2-420 K for morpholinium hydrogen chloranilate in which a one-dimensional O-H⋯O hydrogen-bonded molecular chain of hydrogen chloranilate ions is formed. An anomalous temperature dependence of the NQR frequencies was analyzed to deduce a drastic temperature variation of the electronic state of the hydrogen-bonded molecular chain. The hydrogen atom distribution in the O⋯H⋯O hydrogen bond is discussed from the results of NQR as well as multi-temperature X-ray diffraction. Above ca. 330 K, the T1 showed a steep decrease with an activation energy of ca. 70 kJ mol-1 and with an isotope ratio 37Cl T1/ 35Cl T1 = 0.97 ± 0.2. The orientational change of the z axis of electric field gradient tensor in conjunction with the hydrogen transfer between adjacent hydrogen chloranilate ions is suggested as a possible relaxation mechanism.

Original languageEnglish
Pages (from-to)12347-12354
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number35
DOIs
Publication statusPublished - Sep 21 2012

ASJC Scopus subject areas

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

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