MOLECULAR STRUCTURE AND ELECTRONIC PROPERTIES OF EUGENOL AND ITS ANALOGUES USING DFT

Eugenol is the active molecule naturally found in clove oil. The calculations have been done for eugenol and its derivatives computationally. This computational calculation aims to obtain a stable structure electronic properties of eugenol, methyl acetyl eugenol. used DFT geometry optimization gas phase using B3LYP functional 6-31G(d) as basis set. optimized not planar. presence methoxy replacing hydroxy increases bond length decreases angle dihedral. such atomic charge density HOMO-LUMO show difference between three molecules.