Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid

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Abstract

Pyridine-3,5-dicarboxylic acid has been studied by single-crystal neutron diffraction at 15 and 296 K. Pyridine-3,5-dicarboxylic acid, in which the carboxylic acid protons have been replaced by deuterons, has also been studied at 15, 150 and 296 K. The protonated structure contains a short N⋯H⋯O hydrogen bond [N⋯O 2.523(2) Å at 15 K]. Temperature-dependent proton migration occurs where the N - H distance in the hydrogen bond changes from 1.213 (4) Å at 15 K to 1.308 (6) Å at 300 K. In the deuterated structure the overall hydrogen-bond length increased [N⋯O 2.538 (3) Å at 15 K] and the magnitude of the migration increased so that the N - D distance changes from 1.151 (3) Å at 15 K to 1.457 (4) Å at 300 K. © 2005 International Union of Crystallography Printed in Great Britain - All rights reserrved.

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Cowan, J. A., Howard, J. A. K., McIntyre, G. J., Lo, S. M. F., & Williams, I. D. (2005). Variable-temperature neutron diffraction studies of the short, strong hydrogen bonds in the crystal structure of pyridine-3,5-dicarboxylic acid. Acta Crystallographica Section B: Structural Science, 61(6), 724–730. https://doi.org/10.1107/S0108768105030077

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