Quantum Chemical Study of Cola acuminata as Corrosion Inhibitors Using HF-DFT Method

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Computational chemistry research article analyzing Cola acuminata extract components as potential corrosion inhibitors through quantum chemical parameters correlated with experimental efficiency.

Year: 2026

Region / City: Ile Oluji, Ondo State, Nigeria

Subject: Corrosion inhibition, quantum chemical analysis

Document Type: Research article

Institution: Not specified

Author: Not specified

Target Audience: Researchers in computational chemistry and corrosion science

Methodology: Hartree-Fock Density Functional Theory (HF-DFT), Gas Chromatography-Mass Spectrometry (GC-MS), High-Performance Liquid Chromatography (HPLC)

Key Compounds: Cola acuminata extract components

Parameters Analyzed: EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ), absolute hardness (η), softness (S), electron affinity (A), ionization energy (I)

Purpose: Investigation of agreement between quantum chemical predictions and experimental inhibition efficiencies

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Topics: acuminata HF-DFT Cola

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