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

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]
Authorised by IUCr electronic reprint of the article

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 ([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 (P212121) 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  (P\bar 1) 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.

Download:

One thought on “Structural polymorphism of pyrazinium hydrogen sulfate: extending chemistry of the pyrazinium salts with small anions

  1. Supplementary materials (PDF): „A good quality single crystal (…) has the same colour in polarized light”

Comments are closed.