A 14N nuclear quadrupole resonance study of phase transitions and molecular dynamics in hydrogen bonded organic antiferroelectrics 55DMBP-H2ca and 1,5-NPD-H2ca

Janez Seliger, Veselko Žagar, Tetsuo Asaji, Kazuma Gotoh, Hiroyuki Ishida

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Abstract

The temperature dependence of the 14N NQR frequencies has been measured in antiferroelectric and paraelectric 55DMBP-H2ca and 1,5-NPD-H2ca. In both compounds we observe two non-equivalent nitrogen positions (N+-H⋯O- and N⋯H-O) in the antiferroelectric phase. The two nitrogen positions become equivalent (N⋯H⋯O) in the paraelectric phase. The critical exponent of the local antiferroelectric order parameter has been determined from the NQR data. The principal values of the quadrupole coupling tensor correlate in both compounds. The correlation diagrams clearly show how a proton migrates from the antiferroelectric position towards the paraelectric position in the bifurcated hydrogen bond on increasing the temperature. A slow motion has been observed in 55DMBP-H2ca by the 1H and 14N spin-lattice relaxation. An analysis of the spin-lattice relaxation data suggests a slow exchange between two non-planar conformations of the bipyridine molecule.

Original languageEnglish
Pages (from-to)9165-9172
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number20
DOIs
Publication statusPublished - May 28 2011

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Nuclear quadrupole resonance
nuclear quadrupole resonance
Spin-lattice relaxation
Molecular dynamics
Hydrogen
Nitrogen
Phase transitions
molecular dynamics
hydrogen
spin-lattice relaxation
Tensors
Conformations
Protons
Hydrogen bonds
nitrogen
Temperature
Molecules
quadrupoles
diagrams
exponents

ASJC Scopus subject areas

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

Cite this

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title = "A 14N nuclear quadrupole resonance study of phase transitions and molecular dynamics in hydrogen bonded organic antiferroelectrics 55DMBP-H2ca and 1,5-NPD-H2ca",
abstract = "The temperature dependence of the 14N NQR frequencies has been measured in antiferroelectric and paraelectric 55DMBP-H2ca and 1,5-NPD-H2ca. In both compounds we observe two non-equivalent nitrogen positions (N+-H⋯O- and N⋯H-O) in the antiferroelectric phase. The two nitrogen positions become equivalent (N⋯H⋯O) in the paraelectric phase. The critical exponent of the local antiferroelectric order parameter has been determined from the NQR data. The principal values of the quadrupole coupling tensor correlate in both compounds. The correlation diagrams clearly show how a proton migrates from the antiferroelectric position towards the paraelectric position in the bifurcated hydrogen bond on increasing the temperature. A slow motion has been observed in 55DMBP-H2ca by the 1H and 14N spin-lattice relaxation. An analysis of the spin-lattice relaxation data suggests a slow exchange between two non-planar conformations of the bipyridine molecule.",
author = "Janez Seliger and Veselko Žagar and Tetsuo Asaji and Kazuma Gotoh and Hiroyuki Ishida",
year = "2011",
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TY - JOUR

T1 - A 14N nuclear quadrupole resonance study of phase transitions and molecular dynamics in hydrogen bonded organic antiferroelectrics 55DMBP-H2ca and 1,5-NPD-H2ca

AU - Seliger, Janez

AU - Žagar, Veselko

AU - Asaji, Tetsuo

AU - Gotoh, Kazuma

AU - Ishida, Hiroyuki

PY - 2011/5/28

Y1 - 2011/5/28

N2 - The temperature dependence of the 14N NQR frequencies has been measured in antiferroelectric and paraelectric 55DMBP-H2ca and 1,5-NPD-H2ca. In both compounds we observe two non-equivalent nitrogen positions (N+-H⋯O- and N⋯H-O) in the antiferroelectric phase. The two nitrogen positions become equivalent (N⋯H⋯O) in the paraelectric phase. The critical exponent of the local antiferroelectric order parameter has been determined from the NQR data. The principal values of the quadrupole coupling tensor correlate in both compounds. The correlation diagrams clearly show how a proton migrates from the antiferroelectric position towards the paraelectric position in the bifurcated hydrogen bond on increasing the temperature. A slow motion has been observed in 55DMBP-H2ca by the 1H and 14N spin-lattice relaxation. An analysis of the spin-lattice relaxation data suggests a slow exchange between two non-planar conformations of the bipyridine molecule.

AB - The temperature dependence of the 14N NQR frequencies has been measured in antiferroelectric and paraelectric 55DMBP-H2ca and 1,5-NPD-H2ca. In both compounds we observe two non-equivalent nitrogen positions (N+-H⋯O- and N⋯H-O) in the antiferroelectric phase. The two nitrogen positions become equivalent (N⋯H⋯O) in the paraelectric phase. The critical exponent of the local antiferroelectric order parameter has been determined from the NQR data. The principal values of the quadrupole coupling tensor correlate in both compounds. The correlation diagrams clearly show how a proton migrates from the antiferroelectric position towards the paraelectric position in the bifurcated hydrogen bond on increasing the temperature. A slow motion has been observed in 55DMBP-H2ca by the 1H and 14N spin-lattice relaxation. An analysis of the spin-lattice relaxation data suggests a slow exchange between two non-planar conformations of the bipyridine molecule.

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