Computational Approach to Evaluate Eugenol Affinity and Derivatives Empirical Against Cu(II)

Abstract

A computational approach to assess the emperical results of eugenol affinity, eugenoxy acetate (EOA), and pyridine methyl eugenoxy acetate (PMEOA) against Cu²⁺has been done. This research aims to determine the effects of the functional groups (−OH, −COOH, and −N) on eugenol and their derivatives on the selectivity of Cu²⁺adsorption experimentally and to calculate the energy interaction between eugenol compounds and derivatives with Cu²⁺. The experimental approach was carried out by solvent extraction method, using 10 mL of Cu²⁺10 ppm solution along with 0.3089 mmol of eugenol, EOA and PMEOA. The remaining concentration of Cu²⁺metal after extraction in the water phase was measured using an Atomic Absorption Spectrophotometer (AAS). Assessments of the Cu²⁺metal interaction with eugenol, EOA and PMEOA compounds were carried out using the ab initio method with 6-31G** basis set to predict the interaction energy. The results showed that pyridine methyl eugenoxy acetate (PMEOA) can separate Cu²⁺better than eugenol and EOA with extraction efficiency (% E) = 78.76%. The calculation results of Cu²⁺metal interactions with eugenol, EOA, and PMEOA compounds found that PMEOA has the lowest energy of interaction compared to eugenol and EOA with Cu²⁺metal.