Spectroscopic Aspects (Experimental/Theoretical (FT-IR, NMR)) and Electronic Properties of 3-p-Chlorobenzyl-4-[3-(3-methoxybenzoxy)- benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one

Abstract

3-p-Chlorobenzyl-4-[3-(3-methoxybenzoxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one were optimized using DFT(B3LYP)/HF methods and 6-311G(d) and 3-21G levels. The 13C-NMR and 1H-NMR (in gas phase/DMSO solvent with GIAO method), FT-IR and UV-vis spectral values were performed using Gaussian09W program package. Theoretical spectral values of the molecule were calculated and compared with experimental data. The FT-IR spectrums were drawn the same methods and levels. Furthermore, the molecular potential surfaces such as the molecular electrostatic potential (MEP), electron density, electron spin potential (ESP), total density and contour maps of titled molecule have been drawn. The electron affinity (A), electronegativity (χ), global hardness (η)/softness (σ), ionization potential (I), ELUMO-EHOMO energies, energy gap (ΔE), thermal capacity (CV), mulliken atomic charges, entropy (S), total energy, thermal energies (E), bond angles, dipole moments and bond lengths of the molecule were performed with Gaussian09W program.