AN INVESTIGATION INTO THE THEORITICAL PHYSICAL-CHEMISTRY PROPERTIES OF RGANOMETALLIC COMPLEXSES (M=Li, Na and K)BY DFT

This paper presents a comparative study carried out on the physical-chemistry propertiesbased within the Density Functional Theory (DFT) in the metal complexes (Li, Na, and K).To this end, this study set out to evaluate energy values of the Highest Occupied MolecularOrbital (EHOMO), the Lowest Unoccupied Molecular Orbital (ELUMO), the gap (ΔE), IonizationPotential (IP), Electron Affinity (EA), golobal Hardness (η), electronegativity (χ), ChemicalPotential (μ), global softness (σ), electeophilicity (