Özet:

In this study, the structural parameters of the 3.5-dibromo-2-hydroxibenzoic acid molecule, the vibration frequencies, dipol moment (μ), polarization (α), hyperpolarization (β), the highest filled molecule orbital (HOMO), the lowest empty molecule orbital (LUMO) values were studied using the basic set of 6-311++g(d,p) in the Hartree Fock (HF) and intensity functional theory (DFT/B3LYP) methods. Moreover, the potential energy surface of the molecule was made using the DFT/B3LYP method 6-31G base set as the function of the C2-C1-O3-H and C6-C7-O1-H dihedral angles. As a result of potential energy surface calculations, two stable state converters (C-I and C-II) of the molecule were found and these converters were optimized at the Hartree Fock HF/6-311++G (d,p) and B3LYP/6-311++G(d,p) theory level. Using the energy values of the molecules EHOMO and ELUMO, the energy range (ΔE = ELUMO - EHOMO) was calculated. The total energy distribution (TED) was calculated using the VEDA4f program to mark the vibration modes of the molecule studied. The energy range values of the C-I and C-II converters of the molecule were calculated as 10.05, 10.17 eV, respectively, with the B3LYP / 6-311 ++ G (d, p) method 4.31, 4.36 and HF / 6-311 ++ G (d, p) method. The structural parameters of the 3.5-dibromo-2-hydroxybenzoic acid molecule, calculated in both methods, were compared to the data in literature and found good harmony between the structural parameters.

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