BASICITY AND NUCLEOPHILICITY EFFECT IN CHARGE TRANSFER OF ALH3-BASE ADDUCTS: THEORETICAL APPROACH
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Date
2023
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Abstract
This study permits to explore the interactions involved in Lewis acid (AlH3) and Lewis bases: CO; H2O; NH3; PH3; PC13; H2S; CN–; OH–; O2–2; F–; N(CH3)3; N2; N2H4; N2H2; C5H5N; C6H5-NH2. By means of DFT theory calculations with B3LYP functional using 6-31G(d,p) basis set and in order to check the effects of both the do-nor and the acceptor in the establishment of the different adducts we focused mainly on the calculation of the ener-getic gap ΔEHOMO-LUMO, Gibbs energies ΔG, the angle (θ) in AlH3-base and the interaction energy values Einter. The several parameters of the reactivity (electrophilicity index (ω), nucleophilicity (N), chemical potential (μ), hardness (η), and polarizability (α)) are also calculated to define the weak interaction as well as to distinguish between the nucleophilicity and basicity of different Lewis bases. The results showed that the electronic charge transfer is esti-mated to be important in the systems where the interaction is established between Al and anionic bases, and the elec-tron donor power is predictable for O–2, F–, OH–, and CN–. The pseudo-tetrahedral adduct arrangements depend on the parameter geometries (bond length interaction and θ angle) and Gibbs energies ΔG characterizing the main stability.
Keywords: Lewis acid-base interaction, stability, DFT, NBO analysis.