Abstract
Calculations of the molecular structure and normal vibration frequencies have been performed using ADF (Amsterdam Density Functional) program package for initial structural data of 1-aminopyridinium iodide, (1-NH2C5H5N)+I−, low temperature phase (110K). Cambridge Structural Database survey has been carried out in order to explore hydrogen bond patterns of 1-aminopyridinium ring and to analyze the strength of intermolecular N–H⋯I− interactions. Infrared spectra of powdered (1-NH2C5H5N)+I− in a frequency range 4000–400cm−1 in a wide temperature region (from 300 to 413K), covering ferroelastic-paraelastic phase transition at 384/383K (heating/cooling), are presented and analyzed. The mechanism of the phase transition is discussed.
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