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

Year 2019, Volume: 6 Issue: 1, 64 - 75, 30.06.2019

Gül Kotan , Haydar Yüksek

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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