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

Year 2019, Volume: 6 Issue: 2, 76 - 98, 27.12.2019

Hilal Medetalibeyoğlu , Haydar Yüksek

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), E_LUMO-E_HOMO 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.

Keywords

1, 2, 4-triazol-5-one, 6-311G(d), 3-21G, GIAO

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