Lusia S. P. Boli, .- and Vera Khoirunisa, .- and Adhitya G. Saputra, .- and Mohammad K. Agusta, .- and Febdian Rusydi, .- and Heni Rachmawati, .- and Hermawan K. Dipojono, .- (2019) Theoretical Study on Frontier Orbitals of Dehydrogenated Tetrahydrocurcumin in Gas Phase. In: 7th Asian Physics Symposium. IOP Publishing, Bandung, Indonesia, pp. 1-6. ISBN 17426588, 17426596

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Abstract

In this present work, we calculated two frontier orbital energies - singly occupied molecular orbital (SOMO) and lowest unoccupied molecular orbital (LUMO) - of dehydrogenated tetrahydrocurumin (THC) using density-functional theory (DFT) in gas phase. We used the energy difference of SOMO and LUMO to assess the stability of dehydrogenated THC after performing a hydrogen atom transfer toward reactive oxygen species (ROS). We began by optimizing dehydrogenated THC at six hydrogen abstraction sites. Two hydrogen abstraction sites are at O-H groups and four hydrogen abstraction sites are at C-H groups. Then, we compared the value of SOMO and LUMO energy difference in each site. Our calculations showed that dehydrogenated THC at O-H groups are more stable than dehydrogenated THC at C-H groups.

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