Abstract
Two triazole crystals, namely 1H-1,2,3-triaol-3-ium 2,4,6-trinitrophenolate (TZP) and 1H-1,2,3-triazole: 3,5-dinitrobenzoic acid (TZDBA) were investigated by using DFT and TD-DFT methods to identify the nature and influence of molecular interactions on properties of the compounds. Spectroscopic analyses were carried out to confirm the molecular entities in both the compounds. Optimization of the molecular structure was undertaken using three different DFT combinations of functionals. UV spectral analysis was carried out both experimentally and theoretically. CHELPG atomic charges, HOMO-LUMO and NBO analyses reveal the effect of deprotonation in TZP and formation of molecular adduct in TZDBA. Thermal analysis reveals both the compounds were stable up to 160 °C. Both the triazole derivatives belong to soft material category. The intermolecular hydrogen bonding interactions in TZP and TZDBA are responsible for the observed molecular hyperpolarizabilities. There is an increase in the frequency dependent hyperpolarizabilities compared to the static hyperpolarizabilities.
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