Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method

Abstract: The FT-IR spectrum of salicylic acid (SA) was studied in the region 10-4000 cm-1. The optimized molecular geometry and fundamental vibration frequencies are interpreted using structural optimizations based on the Functional Density Theory (DFT) method. Additionally, we used B3LYP / 6-311G (d, p) to determine the chemical descriptor, the ionization potential (I), the electron affinity (A), the chemical potential (μ), the chemical hardness (η). Nonlinear optical descriptors (NLO) such as dipole moment (μ), polarizability (α), first hyperpolarizability (β) and second hyperpolarizability (γ), 3D maps of HOMO and LUMO orbitals, lengths and Bond angles of salicylic acid isomers are also determined by both DFT and MP2 (The Møller-Plesset theory of order 2 perturbation) methods. The overall descriptors and the non-linear optical properties confirmed that salicylic acid is the reactive molecule and para-hydroxybenzoic acid is the stable molecule. An electrostatic molecular potential (MEP) study was also performed to determine the reactivity of molecules.

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 Ouafy, H., Aamor, M., Oubenali, M., Mbarki, M., Haimouti, A & Ouafy, T. (2022). Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method.Current Chemistry Letters, 11(2), 183-190.

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Theoretical study of the stability and reactivity of salicylic acid isomers by the DFT method Pages 183-190 Download PDF

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