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 language | English |
|---|---|
| Pages (from-to) | 2281-2286 |
| Number of pages | 6 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 11 |
| Issue number | 13 |
| DOIs | |
| Publication status | Published - 2009 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
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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 journal › Article
}
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 -