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

文献情報

出版日 2009-02-09

DOI 10.1039/B818318J

インパクトファクター 3.676

著者

Veselko Žagar, Kazuma Gotoh, Hiroyuki Ishida, Akiko Konnai, Daiki Amino

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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