Lusia S. P. Boli, .- and Vera Khoirunisa, .- and Adhitya G. Saputro, .- and Mohammad K. Agusta, .- and Febdian Rusydi, .- and Heni Rachmawati, .- and Hermawan K. Dipojono, .- (2017) Frontier Orbitals of Dehydrogenated Tetrahydrocurcumin in Water Solvent: A Theoretical Study. In: International Conference on Computation in Science and Engineering. IOP Publishing, Bandung, Indonesia, pp. 1-21. ISBN 17426588, 17426596
![]() |
Text (Fulltext)
C07. Karya Ilmiah.pdf Download (597kB) |
![]() |
Text (Penilaian dan Validasi)
C07. Review dan Validasi.pdf Download (9MB) |
![]() |
Text (Similarity)
C07. Frontier Orbitals of Dehydrogenated.pdf Download (1MB) |
Abstract
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.
Item Type: | Book Section | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Subjects: | Q Science Q Science > Q Science (General) Q Science > QC Physics Q Science > QC Physics > QC1 Physics (General) |
||||||||||||||||
Divisions: | 08. Fakultas Sains dan Teknologi > Fisika | ||||||||||||||||
Creators: |
|
||||||||||||||||
Depositing User: | Mr Vega Andi Budiman | ||||||||||||||||
Date Deposited: | 25 Jan 2022 07:37 | ||||||||||||||||
Last Modified: | 25 Jan 2022 07:37 | ||||||||||||||||
URI: | http://repository.unair.ac.id/id/eprint/113205 | ||||||||||||||||
Sosial Share: | |||||||||||||||||
Actions (login required)
![]() |
View Item |