DFT/B3LYP Investigation of Cola Acuminata Phytochemicals as Green Corrosion Inhibitors: Theory and Experimental Validation

Abstract

This Study investigate the Quantum Chemical Study of Cola acuminata phytochemicals as inhibitors for Corrosion Control using The Hartree-Fock Density Functional Theory (HF-DFT) with the Becke 3 Lee Yang Parr (B3LYP) method. The aim of the study is to investigate the agreement between theory (quantum chemistry) and practice (experiments) for designing a more effective corrosion inhibitors using computational methods. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), dipole moment (μ), Absolute Hardness (η), softness (S), electron affinity (A) and ionization energy (I) were calculated from the chemical structure obtained from Gas Chromatography - Mass spectrometry (GC-MS) and High-Performance Liquid Chromatography (HPLC). The results obtained revealed that Quantum chemistry calculations predicted that Myricetin in particular, have superior inhibition properties within the extracts of the Cola acuminata and can be use for designing even more effective corrosion inhibitors.