Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375151 | Chemical Physics | 2010 | 14 Pages |
Abstract
New organic-organic salt, 2-amino-4-methyl-3-nitropyridinium trifluoroacetate, has been synthesised and characterised by FT-IR, FT-Raman, DSC and single crystal X-ray crystallography. The 2-amino-4-methyl-3-nitropyridinium trifluoroacetate undergoes a reversible phase transition at â¼162Â K. The X-ray structures, vibrational spectra and quantum chemical DFT calculations (B3LYP/6-31G(d,p) approach) have been analysed for high-temperature and low-temperature modifications of the compound, which both crystallize in orthorhombic space group Pbca with two non-equivalent cations and two anions in the asymmetric unit. Their crystal and molecular structures have been compared and the role of the intermolecular interactions in these crystals has been analysed. The mechanisms of the phase transition have been proposed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
J. Lorenc, I. Bryndal, W. Syska, M. Wandas, M. Marchewka, A. Pietraszko, T. Lis, M. MÄ
czka, K. Hermanowicz, J. Hanuza,