Experimental (FT-IR, 13C/1H-NMR) and DFT (B3LYP, B3PW91) Studies of 3-n-Propyl-4-[2-(4-Methoxybenzoxy)-3-Methoxy] Benzylidenamino-4,5-Dihydro-1h-1,2,4-Triazol-5-Ones Molecule

Abstract

All theoretical calculations of 3-n-propyl-4-[2-(4-methoxybenzoxy)-3-methoxy] benzylidenamino-4,5-dihydro-1H-1,2,4-triazol-5-ones has been performed with B3LYP/B3PW91 functions of DFT method using the 6-311G(d,p) basis set (Frisch et al., 2009; Wolinski et. al., 1990). Firstly, optimized to achieve the most stable form of the molecule. Then, the veda4f program was used in defining Infrared (IR) data (Jamróz, 2004). The standard error values were found via the Sigma plot with regression coefficient of a and b constants. The vibrational frequency values of this molecule have been calculated by using 6-311G(d,p) basis set with DFT (B3LYP/ B3PW91) methods. Then, these values are scaled with appropriate scala factors (Merrick et al., 2007). 1H-NMR and 13C-NMR spectral values according to GIAO method (Wolinski et al., 1990) was calculated using Gaussian G09W program package in DMSO solvent and in gas phase. Theoretical spectral values of molecule were compared with experimental values. Experimental data obtained from the literature (Alkan et al., 2014). In addition, electronic properties (electronegativity (χ), global hardness (η), electron affinity (A), ionization potential (I), softness (σ), thermodynamics properties (heat capacity CV0, entropy S0 and enthalpy H0), HOMO-LUMO energy, ELUMO-EHOMO energy gap (ΔEg), geometric properties (bond angles, bond lengths), dipole moments, Mulliken atomic charges, total energy of the molecule were calculated. Finally, the molecular surfaces such as the electron density, molecular electrostatic potential (MEP), contour and the total density maps were designated.

Keywords

• B3LYP
• B3PW91
• DFT
• HOMO-LUMO
• MEP.

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