Abstract
The 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
