2023/07/15 by Iorhuna, F., Nyijime, A. T., Ayuba, A. M.
#2-Phenylpiperazine #Aluminium #Computational Chemistry #DTF Functional #Fukui Functions #Molecular Simulation Modeling #N #N'-di-TFA #Zinc
paper · doi:10.48317/imist.prsm/morjchem-v11i3.40709
Aluminium and zinc are materials useful in different areas. In construction industries they are use as container builing materials and part of machines. Though they are susceptible to corrosion in some conditions despite the protective oxygen layer resisting corrosion. In quest to protect these metals, A Theoretical study on the corrosion inhibition of Aluminium and Zinc was carried out using local density function B3LYP under restricted spin polarization DNP basis to obtain the stable geometry of the molecule PNNT. The values of local/global reactivity parameters EHOMO, ELUMO, energy gap (ΔE), electron potential which described dipole moment (μ), electronegativity (χ), global hardness (η), global electrophilicity index (ω), nucleophilicity (ε), energy of back donation (∆Eb-d) and fraction of electron transfer (ΔN) between the inhibitor molecule and the iron surface were exhibited including the (ω+) electroaccepting power and (ω-) electrodonating power. From the result of the simulation modeling, physisorption mode was described as the mode of interaction of PNNT with the Metals. The result through Fukui functions suggested that, heteroatoms such as Nitrogen, Sulphur oxygen Fluorine and methylene (-CH2-) functional group present in the molecule are serving as the focal point for the selectivity of electron donation and acceptance between the metal and the PNNT molecule. data of bond length and angle shows that the molecule was tetragonal planar on the surface of the metals. The binding energy of Al 40.118 Kcal/mol greater than that of Zn 19.482 Kcal/mol surface suggesting a greater adsorption of the molecule PNNT of the Al surface where the adsorption assumed physisorption process on both surfaces