Basicity and Nucleophilicity Effect in Charge Transfer of AlH3-Base Adducts: Theoretical Approach

This study permits to explore the interactions involved in Lewis acid (AlH3) and 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 order check effects both donor acceptor establishment different adducts we focused mainly on calculation energetic gap ∆EHOMO-LUMO, Gibbs energies ∆G, angle (θ) AlH3-base interaction energy values Einter. The several parameters reactivity (electrophilicity index (ω), nucleophilicity (N), chemical potential (μ), hardness (η), polarizability (α)) are also calculated define weak as well distinguish between basicity bases. results showed that electronic charge transfer is estimated be important systems where established Al anionic bases, electron power predictable for O–2, F–, OH–, CN–. pseudo-tetrahedral adduct arrangements depend parameter geometries (bond length θ angle) ∆G characterizing main stability.