DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents

The spectroscopic and optoelectronic investigations of (hydroxyl-2-propyl)-1-methyl-2-nitro-5-imidazole (secnidazole, C_7 H_11 N_3 O_3) molecule were performed using C13 H1 NMR chemical shifts, FT-IR spectroscopies. Molecular geometric optimizations, HOMO-LUMO properties molecular electrostatic potential (MPE) studied B3LYP functional in DFT method at the cc-pVDZ basis set. UV-Vis spectra titled several solvents (water, dimethyl sulfoxide (DMSO), nitromethane, acetone, tetrahydrofuran (THF) investigated theoretically with aforementioned model method. have an effective role secnidazole molecule. From non-polar to polar solvents, (HOMO LUMO) bandgap energy was found be decreased except THF solvent. Furthermore, research aims investigating medium effects on solvation free energy, polarizability, dipole moment, first-order hyper-polarizability as well such potential, electronegativity, hardness softness, electrophilicity index (SNZ). set used for all kinds computations gas phase solution. Solvation Model Density (SMD) applied solvent systems calculate polarity effect (SNZ) energies gradually increased a decrease dielectric constant i.e. decreases, increases. moment decreased. In various greater than that phase. With constant, hyperpolarizability polarizability also been Besides, continuously from solvent, THF. Secnidazole’s higher acetone. However, increasing polarity, inverse relationship noticed case softness. obtaining results this computational investigation may lead better understanding stability reactivity will helpful use title compound reaction intermediates pharmaceuticals.