Hydrogen bonding in 1,2-diazine–chloranilic acid (2 : 1) 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

doi:10.1039/B818318J

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

Janez Seliger,^ab Veselko Žagar,^a Kazuma Gotoh,^c Hiroyuki Ishida,^c Akiko Konnai,^d Daiki Amino^e and Tetsuo Asaji*^ef

Author affiliations

* Corresponding authors

^a Jozef Stefan Institute, Jamova 39, Ljubljana, Slovenia

^b Faculty of Mathematics and Physics, University of Ljubljana, Jadranska 19, Ljubljana, Slovenia

^c Department of Chemistry, Faculty of Science, Okayama University, Okayama, Japan

^d Department of Navigation and System Engineering, National MaritimeResearch Institute, Shinkawa 6-38-1, Mitaka, Tokyo, Japan

^e Graduate School of Integrated Basic Sciences, Nihon University, Sakurajosui, Setagaya-ku, 3-25-40, Tokyo, Japan
E-mail: asaji@chs.nihon-u.ac.jp
Fax: +81 (0)3 5317 9739
Tel: +81 (0)3 5317 9739

^f Department of Chemistry, College of Humanities and Sciences, Nihon University, Sakurajosui, Setagaya-ku, 3-25-40, Tokyo, Japan

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

DOI: https://doi.org/10.1039/B818318J
Article type: Paper
Submitted: 27 Oct 2008
Accepted: 08 Jan 2009
First published: 09 Feb 2009

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Phys. Chem. Chem. Phys., 2009,11, 2281-2286

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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

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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