Crystal and molecular structures, temperature dependence of the IR and Raman spectra and vibrational dynamics of aquo 4,6-dimethyl5H-[1,2,3]triazolo[4,5-c]pyridine in a new zwitterionic form
Lucyna Dymińska , J. Janczak , Khalil Salem M. Sheweshen , Jadwiga Lorenc , Jerzy Hanuza
AbstractThe crystal and molecular structures of aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c]pyridine in a zwitterionic form have been determined by X-ray diffraction and DFT quantum chemical calculations. The compound adopts a triclinic crystal structure, space group P-1 ¼ Ci 1 (No. 2) with Z ¼ 2 and the unit cell parameters: a ¼ 6.7452 Å, b ¼ 9.5292 Å, c ¼ 9.5554 Å and a ¼ 69.279, b ¼ 73.951 , g ¼ 74.242. The temperature dependence of its IR and Raman spectra have been measured and discussed in terms of proton transfer dynamics. The molecular structure and simulated vibrational spectra of the studied compound have been determined using the DFT B3LYP/6-311G(2d,2p) approach. Vibrational characteristics of a triazolo-pyridinium system in the studied compound has been proposed. A role of water molecules in stabilization of the compound space structure has been considered.
|Journal series||Journal of Molecular Structure, ISSN 0022-2860, (A 20 pkt)|
|Publication size in sheets||0.65|
|Keywords in English||Aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c], pyridine, Crystal structure, Molecular geometry, FTIR spectra, Raman spectra, Quantum chemical calculations|
|ASJC Classification||; ; ;|
|Publication indicators||= 1; : 2016 = 0.751; : 2017 = 2.011 (2) - 2017=1.784 (5)|
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