Lusia Silfia Pulo Boli, Nufida Dwi Aisyah, Vera Khoirunisa, Heni Rachmawati, Hermawan Kresno Dipojono, Febdian Rusydi
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. © 2019 Trans Tech Publications Ltd, Switzerland.
Department of Engineering Physics, Faculty of Industrial Engineering, Institute Teknologi Bandung, Bandung, 40132, Indonesia; Research Center for Quantum Engineering Design, Universitas Airlangga, Surabaya, 60115, Indonesia; Institut Teknologi Sumatera, 35365, Lampung, Indonesia; School of Pharmacy, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Research Center for Nanoscience and Nanotechnology, Institut Teknologi Bandung, Bandung, 40132, Indonesia; Department of Physics, Faculty of Science and Technology, Universitas Airlangga, Surabaya, 60115, Indonesia
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