Theoretical Investigation of Vibration and Electronic Properties of (E)-3-(Benzylideneamino)-4H-1,2,4-Triazol-4-Amine

In this study, the important application areas of triazoles have increased the interest in studies related to them. In this study, the structural parameters, vibrational frequency, the electronic energy, the dipole moment (μ), the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, the polarizability (α), hyper polarizability (β) and the potential energy curves (PEC) of (E)-3-(benzylideneamino)-4H-1,2,4-triazol-4-amine molecule were calculated at Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP (Becke 3 Parameter Lee-Yang-Parr) model using the different basis set in gas phase. The potential energy curves of the studied molecule were performed as a function the θ[C3-N5-C2-N3] torsion angle varying from -180º to 180º at 10º intervals using both B3LYP/6-31+G(d) and HF/6-31+G(d) level of theory. The dipole moment value of the molecule was calculated as 5.43 Debye by the B3LYP/6-311++G(2d,2p) method and as 5.73 Debye by the HF/6-311++G(2d,2p) method, respectively. The obtained vibrational wave numbers were scaled with appropriate scale factors and the assigning of these vibrational wavenumbers was made according to the potential energy distribution (PED) using the VEDA 4f program. Also, by using HOMO-LUMO energies, energy gap values, ionization energy, electron affinity, chemical potential, electronegativity, hardness and softness indices were obtained. The approximate geometry of the molecules in three dimensions was drawn in the Gauss View 5.0 molecular imaging program, and all theoretical calculations were used with the Gaussian 09W package program.