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Inne
Comprehensive physicochemical studies of a new hybrid material: 2-amino-4-methyl-3-nitropyridinium hydrogen oxalate.
Autorzy
Rok wydania
2014
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
117
Strony
434-441
DOI
10.1016/j.saa.2013.08.038
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
A new organic–organic salt, 2-amino-4-methyl-3-nitropyridinium hydrogen oxalate (AMNPO), and its deuterium analogue have been synthesized and characterized by means of FT-IR, FT-Raman, DSC and single crystal X-ray studies. The DSC measurements and temperature dependence of the IR and Raman spectra in the range 4–295 K show that it undergoes a reversible phase transition at ∼240 K. At room temperature it crystallizes in noncentrosymmetric space group P21. The unit-cell is built of the 2-amino-4-methyl-3-nitropyridinium cations and oxalate monoanions which are connected via the NH⋯O and OH⋯O hydrogen bonds. The geometrical and hydrogen bond parameters are similar for non-deuterated (at 120 and 293 K) and deuterated compounds (at 90 K). The phase transition is probably a consequence of order–disorder transition inside of hydrogen network. The 6-311G(2d,2p) basis set with B3LYP functional have been used to discuss the structure and vibrational spectra of the studied compound.
Słowa kluczowe
2-Amino-4-methyl-3-nitropyridinium hydrogen oxalate, Deuterated salt, Temperature dependence, IR and Raman spectra, Crystal structure
Adres publiczny
http://dx.doi.org/10.1016/j.saa.2013.08.038
Strona internetowa wydawcy
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