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

Acta Crystallographica Section B: Structural Science

Volumn 66, Issue 4, 2010, Pages 451-457

  Budzianowski, Armand ^a   Derzsi, Mariana ^a   Leszczyski, Piotr J ^a   Cyraski, Micha K ^a   Grochala, Wojciech ^a  

^a UNIVERSITY OF WARSAW   (Poland)

Author keywords

Density functional theory; Donor acceptor complexes; Hydrogen bonding; Polymorphism

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; DISTINCT BLOCKS; DONOR-ACCEPTOR COMPLEX; ELECTRONIC ENERGIES; HYDROGEN BONDING; HYDROGEN BONDINGS; HYDROGEN SULFATE; INFINITE CHAINS; STRUCTURAL POLYMORPHISMS;

COMPLEXATION; DENSITY FUNCTIONAL THEORY; HYDROGEN; POLYMORPHISM; POSITIVE IONS;

HYDROGEN BONDS;

EID: 77954824026     PISSN: 01087681     EISSN: 01087681     Source Type: Journal    
DOI: 10.1107/S0108768110019580     Document Type: Article

References (28)

1. Andriyevsky, B. & Doll, K. (2009). J. Phys. Chem. Solids, 70, 84-91.
2. Barbour, L. J. (2001). J. Supramol. Chem. 1, 189-191.
3. Blöchl, P. E. (1994). Phys. Rev. B, 50, 17953-17979.
4. Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. J., Refson, K. & Payne, M. C. (2005). Z. Kristallogr. 220, 567-570.
5. Etter, M. C. (1990). Acc. Chem. Res. 23, 120-126.
6. Etter, M. C., MacDonald, J. C. & Bernstein, J. (1990). Acta Cryst. B46, 256-262.
7. Głowiak, T., Sobczyk, L. & Grech, E. (1975). Chem. Phys. Lett. 34, 292-293.
8. Grell, J., Bernstein, J. & Tinhofer, G. (1999). Acta Cryst. B55, 1030-1043.
9. Horiuchi, S. & Tokura, Y. (2008). Nature Mater. 7, 357-366.
10. Ilyukhin, A. B., Ma, G. & Glaser, J. (2000). Private communication. CCDC, Cambridge, England.
11. Kao, K.-C. (2004). Dielectric Phenomena in Solids, p. 247. New York: Academic Press.
12. Katrusiak, A. (1992). J. Mol. Struct. 269, 329-354.
13. Katrusiak, A. (1993). Phys. Rev. B, 48, 2992-3002.
14. Katrusiak, A. & Szafrański, M. (2006). J. Am. Chem. Soc. 128, 15775-15785.
15. König, O., Bürgi, H.-B., Armbruster, T., Hulliger, J. & Weber, T. (1997). J. Am. Chem. Soc. 119, 10632-10640.
16. Kresse, G. & Furthmüller, J. (1996a). Comput. Mater. Sci. 6, 15-50.
17. Kresse, G. & Furthmüller, J. (1996b). Phys. Rev. B, 54, 11169-11186.
18. Kresse, G. & Joubert, D. (1999). Phys. Rev. B, 59, 1758-1775.
19. Leszczyński, P. J., Budzianowski, A., Derzsi, M., Dobrzycki, Ł., Cyrański, M. K. & Grochala, W. (2010). In preparation.
20. Oxford Diffraction (2002). Xcalibur User's Manual, Version 1.3. Oxford Diffraction, Wrocław, Poland.
21. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
22. Persistence of Vision (2004). Raytracer, Version 2.6. Persistence of Vision Pty Ltd, Williamstown, Victoria, Australia.
23. Pressprich, M. R., Willett, R. D., Paudler, W. W. & Gard, G. L. (1990). Inorg. Chem. 29, 2872-2873.
24. Pressprich, M. R., Willett, R. D., Poshusta, R. D., Saunders, S. C., Harry, D. B. & Gard, G. L. (1988). Inorg. Chem. 27, 260-264.
25. Rabe, K. M., Ahn, C. H. & Triscone, J.-M. (2007). Editors. Physics of Ferroelectrics: A Modern Perspective Series: Topics in Applied Physics, Vol. 105, p. 15. Berlin: Springer.
26. Sendil, K. & Ozgun, B. (2006). Monatsh. Chem. 137, 1529-1533.
27. Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
28. Wolff, S. K., Grimwood, D. J., McKinnon, J. J., Jayatilaka D. & Spackman, M. A. (2005-2007) CrystalExplorer 2.1(381), University of Western Australia, http://www.hirshfeldsurfacenet.blog-spot.com/CrystalExplorer/.