Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV-vis) studies on 4-amino-1H-1,2,4-triazolium nitrate

The title molecule, 4-amino-1H-1,2,4-triazolium nitrate ([4-am-1H-124-tr](+)[NO3](-)), was synthesized and characterized by means of Hirshfeld surface analysis, vibrational (FT-IR) and electronic (UV-vis) studies. A density functional theory (DFT) calculations were accomplished at B3LYP level using 6-311++G(2d, 2p) basis set. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the [4-am-1H-124-tr]+NO3](-) structure is stabilized mainly by formation of O center dot center dot center dot H/H center dot center dot center dot O and N center dot center dot center dot H/H center dot center dot center dot N hydrogen bonds. However, contributions from H center dot center dot center dot H and N center dot center dot center dot O/O center dot center dot center dot N contacts were also observed. UV-vis analysis (conducted in water-phase) clearly showed that charge transfers occurred in the title molecule. The energies of HOMO and LUMO, which were active in the electronic absorption spectrum, were obtained as well. Hence, a value of 5.2605 eV was obtained as a HOMO-LUMO energy gap. A comparative analysis between the calculated and experimental vibrational frequencies was carried out and significant bands were assigned. The results indicated a good correlation between experimental and theoretical IR frequencies. (C) 2018 Elsevier B.V. All rights reserved.