Abstract

A theoretical study was conducted using density function theory at the B3LYP(6-31G) level to determine the structural, electronic, and some important physical properties. The energies of the HOMO and LUMO orbitals of both compounds were calculated. The data obtained in this study showed that the energy gap in thymol is smaller compared to limonene. This is a clear indication that thymol is more effective and chemically active than limonene in attacking target sites in bacteria and fungi. Furthermore, by measuring the electron density of the atoms in both compounds, we were able to identify the atoms that are more active for nucleophilic and electrophilic attack. The presence of the hydroxyl group in thymol led to the emergence of unique properties in thymol, such as increased polarity and hydrogen bond formation, which in turn increased its chemical activity. This opens new horizons for the development of safe and effective natural products for eliminating bacteria and fungi, as well as for use as antioxidants in the cosmetics industry.