DENSITY FUNCTIONAL THEORY (DFT) SIMULATION FOR COMPARATIVE DETERMINATION OF CHEMICAL REACTIVITY AND STABILITY OF CAPRIC ACID AND STEARIC ACID MOLECULES

Abstract

The molecular structures of capric acid and stearic acid were simulated using density functional theory (DFT) at the B3LYP/6-31G* basis set level with a view to investigating their chemical reactivity and stability based on some theoretical calculated parameters. The calculated parameters were HOMO-LUMO gap energy, E_HOMO, E_LUMO, total energy, dipole moment, global hardness, and global softness. The calculated values of total energy (absolute values), HOMO-LUMO band gap energy, E_HOMO and global hardness values for stearic acid were found to be higher than those of capric acid while E_LUMO, dipole moment, and global softness values of capric acid were higher than those of stearic acid. The results investigated show that capric acid would have higher reactivity and lower stability than stearic acid.