Lusia S.P. Boli, Vera Khoirunisa, Adhitya G. Saputro, Mohammad K. Agusta, Febdian Rusydi, Heni Rachmawati, Hermawan K. Dipojono
We studied two frontier orbitals - the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)- of tetrahydrocurumin (THC) using density-functional theory (DFT) in water solvent. These orbitals were observed in THC molecule without one hydrogen atom (dehydrogenated THC). The loss of hydrogen atom is due to the transfer of the atom from THC molecule toward reactive oxygen species (ROS) (Hydrogen atom transfer -HAT- mechanism). We began our investigation by optimizing dehydrogenated THC at three X-H sites. Then, water solvent was added by using polarized continuum model (PCM) method. This study observed that dehydrogenated THC at two O-H sites has wider gap of HOMO-LUMO compare to C-H site. © Published under licence by IOP Publishing Ltd.
Engineering Physics Research Group, Institut Teknologi Bandung, Indonesia; Engineering Physics Program, Institut Teknologi Sumatera, Indonesia; Research Center for Nanoscience and Nanotechnology, Institut Teknologi Bandung, Indonesia; Research Center for Computational Quantum Engineering, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; School of Pharmacy, Institut Teknologi Bandung, Bandung, Indonesia