Affiliations: [a]
Department of Chemistry, Buinzahra Branch, Islamic Azad University, Buinzahra, Iran
| [b]
Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran
Correspondence:
[*]
Corresponding author: Somayeh Soleimani-Amiri, Department of Chemistry, Karaj Branch, Islamic Azad University, Karaj, Iran. E-mail: s.soleimani@kiau.ac.ir.
Abstract: After extensive computations, novel trinitro compounds, triethyl ammonium 2,4,6-trinitro phenoxide (TEA-TNP) and tetramethyl guanidinium 2,4,6-trinitro phenoxide (TMG-TNP), are designed, synthesized, and identified. The Geometrical parameters, electronic properties, and spectroscopic analysis have been investigated by comparison of theoretical and experimental methods. Spectrum features that include IR and Raman have been calculated, and 1H and 13C NMR spectra are compared to experimental data. Electronic analysis has been investigated through NLO, FMO, UV-Vis, NBO, and MEP calculations. B3LYP/6-311++G(d,p) is highly successful and dependable for predicting ionic liquid stability, electrical characteristics, and spectroscopy. Both TEA-TNP and TMG-TNP are introduced as suitable candidates for NLO material. TMG-TNP with greater nucleophilicity (N) is a noncorrosive lubricant additive that reduces friction and wear for tribological performance.
Keywords: Novel ionic liquid, synthesis, spectroscopic analysis, DFT study; Ab initio study
