Lusia Silfia Pulo Boli, .- and Nufida Dwi Aisyah, .- and Vera Khoirunisa, .- and Heni Rachmawati, .- and Hermawan Kresno Dipojono, .- and Febdian Rusydi, .- (2019) Solvent Effect on Bond Dissociation Enthalpy (BDE) of Tetrahydrocurcumin: A Theoretical Study. In: The 4th International Conference on Functional Materials Science 2018 (ICFMS 2018). Trans Tech Publications Ltd, Switzerland, Bali, Indonesia, pp. 215-221. ISBN 1662-9752

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Abstract

Solvent effect on bond dissociation enthalpy (BDE) of different functional groups of tetrahydrocurcumin is investigated. This is to evaluate how the polarity of a medium affect BDE and to clarify which functional groups hold the key role in its antioxidant activity through hydrogen transfer. We occupy density functional theory to calculate BDE through geometrical optimization and frequency calculation at six sites of tetrahydrocurcumin in water, methanol and chloroform solvents. The solvents represent polar and non-polar medium. Our result shows that BDE is lower in non-polar medium and hydrogen transfer is favored in this medium. A phenolic group is responsible for the antioxidant activity of tetrahydrocurcumin.

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