Repozytorium
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Kolekcje
Inne
Experimental (IR) and theoretical (LDA) studies of the structure and vibrational-reorientational dynamics of ferroelastic 1-aminopyridinium iodide.
Autorzy
Rok wydania
2012
Czasopismo
Numer woluminu
405
Strony
167-174
DOI
10.1016/j.chemphys.2012.07.007
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
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 (110 K). 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 4000–400 cm−1 in a wide temperature region (from 300 to 413 K), covering ferroelastic-paraelastic phase transition at 384/383 K (heating/cooling), are presented and analyzed. The mechanism of the phase transition is discussed.
Słowa kluczowe
ADF program, N–H⋯I hydrogen bond, 1-Aminopyridinium, phase transition, Infrared
Adres publiczny
https://doi.org/10.1016/j.chemphys.2012.07.007
Strona internetowa wydawcy
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