Structures, vibrational spectra and HOMO-LUMO analysis of 3-Mercapto-4-methyl-4H-1, 2, 4-triazole: an organic electroluminescent materials

Abstract

3-Mercapto-4-methyl-4H-1, 2, 4-triazole (MMTZ) is an Electron-transporting materials for organic electroluminescent devices. FT-Infrared and FT-Raman spectra of MMTZ were measured in the range 4000-400 cm−1 and 3700-100 cm−1, respectively. MMTZ exists in thiol and thione tautomeric forms. In order to make sure which one was the stable structure, the calculation of Gibbs free energy was calculated based on density functional theory (DFT) using B3LYP/6-311++G(d, p) basis set. The result showed that the thione form was the most stable tautomer. Vibrational assignments of MMTZ were made on the basis of potential energy distribution (PED). The calculated HOMO and LUMO energies showed that charge transfer occured within the molecule.