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

Abstract

2-(3-Ethyl-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl)-azomethine)-benzoic acid has been optimized using DFT(B3PW91, B3LYP)/HF methods and 6-311G++(d,p) basis sets. Then, ¹³C-NMR and ¹H-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 in 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++(d,p) basis set with DFT(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 (ESP), the molecular electrostatic potential (MEP), the total density, the electron density, the electrostatic potential of the molecule were designated. Also, electronegativity (χ), global hardness (η), softness (σ), electron affinity (A) and ionization potential (I), highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy, E_LUMO-E_HOMO energy gap (ΔEg), the thermodynamics properties (entropy S⁰, heat capacity CV⁰ and enthalpy H⁰), 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

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