Vibrational spectroscopic study of sodium-1,2,4-triazole, an important intermediate compound in the synthesis of several active substances

•Tautomery and solvent effect of Na-1,2,4-trizole•Evaluation of the calculated properties: net charges and molecular energies•Calculation of force constants and potential energy distributions•Evaluation of the measured and simulated infrared and Raman spectra

The molecular properties, geometric parameters, atomic charges, and vibrational spectra of sodium 1,2,4-triazolate were investigated with both experimentally and quantum chemical modeling. During the quantum chemical calculations the possible tautomery and the aqueous environment were considered since the compound is hygroscopic. The polar environment was modeled as an aqueous solvent, and by adding water molecules as structural water. The two kinds of effects were also applied together.

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