Armand Budzianowski, Mariana Derzsi, Piotr J. Leszczynski, Michał K. Cyrański and Wojciech Grochala

Acta Crystallographica Section B
Structural Science
Volume 66, Part 4 (August 2010)
Acta Cryst. (2010). B66, 451-457 [doi:10.1107/S0108768110019580]
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This work is dedicated to Professor Andrzej Katrusiak to celebrate 30 years of his involvement in research, and in recognition of his contributions to the field of hydrogen-bonded systems (Katrusiak, 1992, 1993).

Abstract

Two polymorphs (, ) of pyrazinium hydrogen sulfate (pyzH⁺HSO, abbreviated as PHS) with distinctly different hydrogen-bond types and topologies but close electronic energies have been synthesized and characterized for the first time. The -polymorph (P2₁2₁2₁) forms distinct blocks in which the pyzH⁺ and HSO ions are interconnected through a network of NHO and OHO hydrogen bonds. The  -form  () consists of infinite chains of alternating pyzH⁺ and HSO ions connected by NHO and OHN hydrogen bonds. Density functional theory (DFT) calculations indicate the possible existence of a hypothetical polar P1 form of the -polymorph with an unusually high dipole moment.

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