Lusia S.P. Boli, Vera Khoirunisa, Adhitya G. Saputro, Mohammad K. Agusta, Febdian Rusydi, Heni Rachmawati, Hermawan K. Dipojono
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. © 2019 Published under licence by IOP Publishing Ltd.
Engineering Physics Research Group, Institut Teknologi Bandung, Bandung, Indonesia; Department of Physics, Universitas San Pedro, Kupang, Indonesia; Engineering Physics Program, Institut Teknologi Sumatera, Lampung Selatan, Indonesia; Research Center for Nanoscience and Nanotechnology, Institut Teknologi Bandung, Bandung, Indonesia; Theoretical Physics Research Group, Department of Physics, Universitas Airlangga, Surabaya, Indonesia; Research Center for Computational Quantum Engineering, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; School of Pharmacy, Institut Teknologi Bandung, Bandung, Indonesia
Research at a Glance
Register to unlock
Topics & SDG Alignment
Register to unlock
Collaboration
Register to unlock
Author Profile (Selected)
Register to unlock
References Overview
Register to unlock
Journal & Source
Register to unlock
Metadata & Integrity
Register to unlock