Crystal and molecular structures, IR and Raman spectra, vibrational dynamics of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate – a new composite material
Lucyna Dymińska , Khail Salem Sheweshen , Anna Gagor , Jadwiga Lorenc , Jerzy Hanuza
AbstractThe crystal and molecular structures of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate composite have been determined by X-ray diffraction and DFT quantum chemical calculations. The thermogravimetric and differential scanning calorimetric analyses were also performed. The compound crystallizes in a monoclinic structure, space group P21/n (No. 14) with Z = 4 and the unit cell parameters: a = 7.1392(3), b = 14.3163(5), c = 9.5900(4) and β = 107.330(4). The molecular structure and simulated vibrational spectra of the studied compound have been determined using B3LYP/6-311G(2d,2p) approach. The vibrational characteristics of the triazolo ring in the studied compound has been proposed. The role of the hydrogen bond in the formation of the salt composite has been discussed.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)|
|Publication size in sheets||0.5|
|Keywords in English||Aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate, Crystal and molecular structures, IR and Raman spectra, DFT quantum chemical calculations|
|ASJC Classification||; ; ;|
|Publication indicators||= 1; : 2016 = 0.751; : 2017 = 2.011 (2) - 2017=1.784 (5)|
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