ANALISIS SENYAWA ORYZALEXIN SEBAGAI INHIBITOR KOROSI BESI MENGGUNAKAN METODE DFT (DENSITY FUNCTIONAL THEORY)

PUTRI, RAHMA GUSTI (2023) ANALISIS SENYAWA ORYZALEXIN SEBAGAI INHIBITOR KOROSI BESI MENGGUNAKAN METODE DFT (DENSITY FUNCTIONAL THEORY). Diploma thesis, Andalas Unversity.

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Abstract

Oryzalexin is a type of phytoalexin compound which is an antimicrobial compound. The potency of oryzalexin as an inhibitor of iron corrosion was evaluated using the DFT method. This study uses the Gaussian 16W program package with the Density Functional Theory (DFT) calculation method and the B3LYP/6-31G basis set which produces the optimal structure of the inhibitor molecule, Highest Occupied Molecular Orbital energy (EHOMO), Lowest Unoccupied Molecular Orbital Energy (ELUMO), contour HOMO and LUMO, and Electrostatic Potential (ESP). The molecules analyzed were oryzalexin A – F. Analysis of the reactivity of the inhibitor molecules was carried out in the gas phase and using water as a solvent. Calculation of quantum chemical parameter values in the form of bandgap (∆E), electronegativity (χ), ionization potential (I), hardness (ɳ), softness (σ), electrophilicity (ω), nucleophilicity (ε), charge transfer (∆N), interaction energy (∆ѱ) and back-donation energy (∆Eb-d). Based on the results obtained, the potential of oryzalexin as an inhibitor of iron corrosion is oryzalexin C. Data on bond energy, free energy Gibbs (ΔG), entropy energy (ΔS), bond length, and dihedral angle are used to determine the interaction of oryzalexin C with Fe, the interaction this is a chemical interaction because the interaction between oryzalexin C and the Fe atom has a ΔG value of -113.458 kJ/mol.

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