Theoretical analysis of the Reactivity of phenol substituted in the para position by halides by the functional theory of density
2021
EL Ouafy, Hayat | EL OUAFY, Tarik | Oubenali, Mustapha | EL Haimouti, Aziz | Echajia, Malika | Mbarki, Mohamed
Theoretical developments have made it possible to make quantum physics applied to chemistry an essential tool associated with experimental chemistry. Two avenues have emerged for this development: one addresses the problems by describing systems by a wave function; the other does so by its electron density. In this work, we studied the quantum method of the density functional theory (DFT) B3LYP / 6-311G (d, p) to determine the various quantum chemical descriptors and the optimization of the different molecules: p-bromophenol, p-fluorophenol and p-chlorophenol. The study of the global reactivity of molecules is based on the calculation of global indices deduced from electronic properties, such as ionization potential (I), Electronic affinity (A), chemical hardness (η)., Electronegativity x. and Overall softness (σ), Maximum charge transfer (ΔNmax), Overall electrophilicity (ω). Besides, we worked on nonlinear optical descriptors (NLO) such as the dipole moment (μ), the polarizability (α), the first hyperpolarizability (β), and the second hyperpolarizability (γ). To check the stability of the molecules we determined the 3D maps of the HOMO and LUMO orbitals, the Mulliken charges of each molecule, the electrostatic potential, the lengths, and the bond angles of the molecules of p-bromophenol, p-fluorophenol, and p-chlorophenol.
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