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

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

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
Volume11
Issue number13
DOIs
Publication statusPublished - 2009

Fingerprint

Electronic states
Tensors
Hydrogen bonds
quadrupoles
tensors
X ray diffraction
acids
hydrogen
electronics
diffraction
x rays
electron distribution
Temperature
temperature
Protons
Diffraction
Single crystals
X rays
protons
Electrons

ASJC Scopus subject areas

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

Cite this

Hydrogen bonding in 1,2-diazine-chloranilic acid (2 : 1111) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction. / Seliger, Janez; Žagar, Veselko; Gotoh, Kazuma; Ishida, Hiroyuki; Konnai, Akiko; Amino, Daiki; Asaji, Tetsuo.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 13, 2009, p. 2281-2286.

Research output: Contribution to journalArticle

@article{814460342ff64a1681f382bcd569439a,
title = "Hydrogen bonding in 1,2-diazine-chloranilic acid (2: 1111) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction",
abstract = "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.",
author = "Janez Seliger and Veselko Žagar and Kazuma Gotoh and Hiroyuki Ishida and Akiko Konnai and Daiki Amino and Tetsuo Asaji",
year = "2009",
doi = "10.1039/b818318j",
language = "English",
volume = "11",
pages = "2281--2286",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "13",

}

TY - JOUR

T1 - Hydrogen bonding in 1,2-diazine-chloranilic acid (2

T2 - 1111) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction

AU - Seliger, Janez

AU - Žagar, Veselko

AU - Gotoh, Kazuma

AU - Ishida, Hiroyuki

AU - Konnai, Akiko

AU - Amino, Daiki

AU - Asaji, Tetsuo

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=63049115967&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=63049115967&partnerID=8YFLogxK

U2 - 10.1039/b818318j

DO - 10.1039/b818318j

M3 - Article

C2 - 19305902

AN - SCOPUS:63049115967

VL - 11

SP - 2281

EP - 2286

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 13

ER -