Synthesis, thermodynamic and spectroscopic study of violurate salt
DOI:
https://doi.org/10.56714/bjrs.50.1.17Keywords:
DFT, hyperpolarizability, polarizability, violurate saltAbstract
The organic salts are a broad class of ionic chemicals with a variety of properties. Scientists have an interest in violurate salts because of their bright color and crystal structure. In this study, 4-chloroanilinium violurate salt was synthesized and identification using infrared spectroscopy, 13C NMR spectroscopy and Electrospray ionization (ESI). Density functional theory (DFT) calculations have been performed using B3LYP/6-31++G**, and CAM-B3LYP/6-31++G** levels of theory. Practically, chloroanilinium ion (M+H)+ has a relative abundance of 100% in ESI+, indicating its excellent stability. The protonation formula for violuric acid (VA+H)+ shows instability, despite the observation of a low abundance of the (VA+3H)3+ ion. DFT calculations demonstrate the exothermic nature of the salt formation reaction. The calculated enthalpy change is -26.861kJ in the B3LYP/6-31++G** level of theory and -31.82kJ in the CAM-B3LYP/6-31++G** level of theory
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