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Issue 13, 2009
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Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction

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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.

Graphical abstract: Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction

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Article information


Submitted
27 Oct 2008
Accepted
08 Jan 2009
First published
09 Feb 2009

Phys. Chem. Chem. Phys., 2009,11, 2281-2286
Article type
Paper

Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) studied by a 14N nuclear quadrupole coupling tensor and multi-temperature X-ray diffraction

J. Seliger, V. Žagar, K. Gotoh, H. Ishida, A. Konnai, D. Amino and T. Asaji, Phys. Chem. Chem. Phys., 2009, 11, 2281
DOI: 10.1039/B818318J

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