Theoretical determination of electronic, geometric and spectroscopic properties of some 1,2,4-triazol derivatives

Abstract

In this study, molecular geometric optimization of five 4,5-dihydro-1H-1,2,4-triazol-5-one derivative compounds was obtained using Density Functional Theory, (DFT, B3LYP)/ Hartree Fock, (HF, B3LYP) methods on the basis set of 6-311G (d,p) in order to find the most stable geometric shape of the studied compounds. FT-IR and UV-vis spectral values were performed by using gauge independent atomic orbital (GIAO) methods with Gaussian G09W package program. IR frequency datas of investigated five compounds were calculated in gas phases and are multiplied with appropriate scala factors. The identification of the calculated IR data was performed in the veda4f program. In addition, bond angles, bond lengths, dipole moments, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy and total energy, mulliken charges and molecular electrostatic potential (MEP) of five compounds were calculated using same methods and set.