Computational Study of the Structural, Electronic, and Thermodynamic Properties of the Eugenol in The Gas Phase and Solvated Environments

In this study, the structural and electronic properties of the eugenol molecule in the gas phase and in various solvent environments (n-octanol, acetone, ethanol, acetonitrile, DMF and water) were investigated theoretically. In accordance with the quantum chemical calculations performed at the MP2/6-311G(d,p) level, NLO (Nonlinear Optical) parameters of the eugenol molecule such as dipole moment, polarizability, anisotropy, hyperpolarizability, HOMO–LUMO energy difference and bond lengths were evaluated. The obtained results revealed that the solvent polarity affects the electronic distribution and bond characteristics of the molecule. Especially in polar solvents, a significant increase was observed in the dipole moment and hyperpolarizability values of eugenol; this increases the sensitivity and interaction capacity of the molecule in optoelectronic applications. In addition, small but systematic changes in the bond lengths support the effect of solvent–solute interactions on the molecule geometry. This study contributes to the understanding of the electronic and structural behaviors of eugenol depending on the solvent environment and sheds light on its usability in application areas such as pharmacological carrier systems and optical material design.