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Ab initio structure determination of 3,4-diaminopyridin-1-ium dihydrogen phosphate

Published online by Cambridge University Press:  05 March 2012

A. Le Bail and
L’. Smrčok
A. Le Bail*
Affiliation:
Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Université du Maine, avenue O. Messiaen, 72085 Le Mans Cedex 9, France
L’. Smrčok
Affiliation:
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-845 36 Bratislava, Slovak Republic
*
a)Electronic mail: armel.le_bail@univ-lemans.fr
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Abstract

The structure of 3,4-diaminopyridin-1-ium dihydrogen phosphate, [C5H3(NH)(NH2)2]+ (H2PO4)−, is solved from conventional X-ray powder diffraction data in direct space (monoclinic unit cell with a = 16.0725(9) Å, b = 7.7301(3) Å, c = 14.6189(9) Å, β = 96.869(1)°, V = 1803.2(2) Å3, Z = 8, and space group I2/c), and optimized by energy minimization in the solid state. In the crystal structure of the title compound, dihydrogenphosphate tetrahedra are linked by strong hydrogen O-H…O bonds forming chains running parallel to the b-axis. Antiparallelly π–π stacked DAP cations form molecular columns in the spaces between the chains. Although the dominant interaction of the molecules with their surroundings is electrostatic, their bonding are further enhanced by N-H…O and C-H…O hydrogen bonds.

Keywords

3,4-diaminopyridinedihydrogen phosphateLambert-Eaton myasthenic syndromepowder diffractioncrystal structureab initioDFT

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Type
Technical Articles
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Powder Diffraction , Volume 26 , Issue 4 , December 2011, pp. 321 - 325
Copyright
Copyright © Cambridge University Press 2011

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