Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

•Structural parameters of two ligands L1 and L2 derived from benzoxazole.•Vibrational spectra of L1 and L2.•Global and local reactivity descriptors are determined.

In the present work we calculate structural parameters, vibrational spectra (IR, 1H NMR and UV–Visible Absorption) and corresponding mode of vibrational assignments of two ligands derived from benzoxazole; L1: 2-(5-(trifluoromethylpyridin-2-yl)-benzoxazole and L2: 2-(5-methylpyridin-2-yl)-benzoxazole at B3LYP/6-311++G** level, in the gas phase. The HOMO and LUMO study is used to determine the charge transfer within the molecules. Reactivity descriptors such as ionization energy, electronic affinity, global hardness, global softness, electrophilicity, nucleophilicity and condensed Fukui functions using NBO population analysis are also determined to predict the reactivity of L1 and L2. The calculated geometrical parameters are in good agreement with those of similar benzoxazole derivatives. Theoretical frequencies assignments confirmed the experimental ones of these benzoxazole derivatives.

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