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

Authors : Gul KOTAN, Muzaffer ALKAN, Haydar YUKSEK

Pages : 69-78

Doi:10.55549/epstem.1055604

View : 15 | Download : 5

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :All theoretical calculations of 3-n-propyl-4-[2-insert ignore into journalissuearticles values(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 6-311Ginsert ignore into journalissuearticles values(d,p); basis set insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(IR); data insert ignore into journalissuearticles values(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 6-311Ginsert ignore into journalissuearticles values(d,p); basis set with DFT insert ignore into journalissuearticles values(B3LYP/ B3PW91); methods. Then, these values are scaled with appropriate scala factors insert ignore into journalissuearticles values(Merrick et al., 2007);. 1H-NMR and 13C-NMR spectral values according to GIAO method insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(Alkan et al., 2014);. In addition, electronic properties insert ignore into journalissuearticles values(electronegativity insert ignore into journalissuearticles values(χ);, global hardness insert ignore into journalissuearticles values(η);, electron affinity insert ignore into journalissuearticles values(A);, ionization potential insert ignore into journalissuearticles values(I);, softness insert ignore into journalissuearticles values(σ);, thermodynamics properties insert ignore into journalissuearticles values(heat capacity CV0, entropy S0 and enthalpy H0);, HOMO-LUMO energy, ELUMO-EHOMO energy gap insert ignore into journalissuearticles values(ΔEg);, geometric properties insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(MEP);, contour and the total density maps were designated.
Keywords : B3LYP, B3PW91, DFT, HOMO LUMO, MEP