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

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Muhammad Cholid Djunaidi, Tantri Nevi Astuti, Parsaoran Siahaan


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.


Eugenol, Eugenol Derivatives, Ab Initio, affinity, Cu2+, solvent extraction


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Jurnal Ilmiah Kimia
Department of Chemistry, Faculty of Mathematics and Natural Sciences,
Universitas Jenderal Soedirman, Purwokerto, Indonesia

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