EXPERIMENTAL (FT-IR, NMR) AND THEORETICAL (B3PW91, B3LYP, HF) ANALYSES OF 2-(3-ETHYL-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-5-ON-4-YL)-AZOMETHINE)-BENZOIC ACID

Authors : Gül KOTAN, Haydar YÜKSEK

Pages : 64-75

View : 18 | Download : 7

Publication Date : 2019-06-30

Article Type : Research Paper

Abstract :2-insert ignore into journalissuearticles values(3-Ethyl-4,5-dihydro-1 H -1,2,4-triazol-5-on-4-yl);-azomethine);-benzoic acid has been optimized using DFTinsert ignore into journalissuearticles values(B3PW91, B3LYP);/HF methods and 6-311G++insert ignore into journalissuearticles values(d,p); basis sets. Then, 13 C-NMR and 1 H-NMR  spectral values according to GIAO method were calculated using Gaussian G09W program package in gas phase and in DMSO solvent. Theoretical and experimental values were plotted according to δ exp=a+b. d calc. Theoretical spectral values of molecule were calculated and compared with experimental values. The veda4f program was used i n defining FT-IR data . 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++insert ignore into journalissuearticles values(d,p); basis set with DFTinsert ignore into journalissuearticles values(B3PW91,B3LYP); and HF methods. Then, these values are multiplied with scala factors . IR spectrums were drawn with obtained values according to HF and DFT method . In addition, the molecular surfaces such as   the electron spin potantial insert ignore into journalissuearticles values(ESP);, the molecular electrostatic potential insert ignore into journalissuearticles values(MEP);, the total density, the electron density, the electrostatic potential of the molecule were designated. Also, electronegativity insert ignore into journalissuearticles values(χ);, global hardness insert ignore into journalissuearticles values(η);, softness insert ignore into journalissuearticles values(σ);, electron affinity insert ignore into journalissuearticles values(A); and ionization potential insert ignore into journalissuearticles values(I);, highest occupied molecular orbital-lowest unoccupied molecular orbital insert ignore into journalissuearticles values(HOMO-LUMO); energy, E LUMO -E HOMO energy gap insert ignore into journalissuearticles values(ΔE g );, the thermodynamics properties insert ignore into journalissuearticles values(entropy S 0 , heat capacity CV 0 and enthalpy H 0 );, bond angles, bond lengths, mulliken atomic charges, total energy, dipole moments, were calculated with Gaussian 09W program on the computer.  
Keywords : B3LYP, HF, Veda4f, HOMO LUMO