Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions

Acta Crystallographica. Section B, Structural Science
Armand BudzianowskiWojciech Grochala

Abstract

Two polymorphs (alpha, beta) of pyrazinium hydrogen sulfate (pyzH(+)HSO(4)(-), 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 alpha-polymorph (P2(1)2(1)2(1)) forms distinct blocks in which the pyzH(+) and HSO(4)(-) ions are interconnected through a network of NH...O and OH...O hydrogen bonds. The beta-form (P1) consists of infinite chains of alternating pyzH(+) and HSO(4)(-) ions connected by NH...O and OH...N hydrogen bonds. Density functional theory (DFT) calculations indicate the possible existence of a hypothetical polar P1 form of the beta-polymorph with an unusually high dipole moment.

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Citations

Jan 25, 2011·Journal of Molecular Modeling·Wojciech Grochala
Jun 23, 2011·Acta Crystallographica. Section A, Foundations of Crystallography·A Kazimirov, V G Kohn
Apr 20, 2012·Acta Crystallographica. Section A, Foundations of Crystallography·V G Kohn, A Kazimirov
Sep 20, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Piotr J LeszczyńskiWojciech Grochala
Oct 6, 2010·Acta Crystallographica. Section C, Crystal Structure Communications·Wen-xing YinXiang-gao Meng
May 7, 2020·Pharmaceutics·Anna Helena MazurekDariusz Maciej Pisklak

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