BASICITY AND NUCLEOPHILICITY EFFECT IN CHARGE TRANSFER OF ALH3-BASE ADDUCTS: THEORETICAL APPROACH

Simple item page
dc.contributor.authorMohammed Aichi
dc.date.accessioned2024-02-14T16:34:21Z
dc.date.available2024-02-14T16:34:21Z
dc.date.issued2023
dc.description.abstractThis 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 donor and the acceptor in the establishment of the different adducts we focused mainly on the calculation of the energetic gap ∆EHOMO-LUMO, Gibbs energies ∆G, 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 estimated to be important in the systems where the interaction is established between Al and anionic bases, and the electron 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 ∆G characterizing the main stability.
dc.identifier.urihttp://dspace.univ-khenchela.dz:4000/handle/123456789/975
dc.language.isoen
dc.publisherMohammed Aichi
dc.titleBASICITY AND NUCLEOPHILICITY EFFECT IN CHARGE TRANSFER OF ALH3-BASE ADDUCTS: THEORETICAL APPROACH
dc.title.alternativeBASICITY AND NUCLEOPHILICITY EFFECT IN CHARGE TRANSFER OF ALH3-BASE ADDUCTS: THEORETICAL APPROACH
dc.typeArticle
Files
Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
chemistry and chemical tech 2023.pdf
Size:
1.23 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed to upon submission
Description:
Download
Collections
scientific publication