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.
Highlights
Studying dehydrogenation of THC is an initial step to understand the role of THC as antioxidant based on hydrogen atom transfer (HAT)
We studied two frontier orbitals - the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)- of tetrahydrocurumin (THC) using densityfunctional theory (DFT) in water solvent
Our DFT calculations coupled with polarized continuum model (PCM) confirms that the geometry of our system is in minimum energy with doublet spin states
Summary
Inertia effect of textured lubricated contact on the bearing performance using CFD approach. The effect of heterogeneity in ion-exchange membrane structure on Donnan Exclusion. Speech Recognition using Linear Predictive Coding (LPC) and Adaptive Neuro-Fuzzy (ANFIS) to Control 5 DoF Arm Robot. Inverse Modeling of Gravity Data with Two Layers Density in Sedimentary Basin Structure. The reasoning for low ground magnetic anomaly reveal by model numeric and data on the field. Service Desk Implementation with Information Technology Infrastructure Library Framework (Study Case Financial Company). Evaluation of ISO 27001 implementation towards information security of cloud service customer in PT. CFD analysis of texture depth effect on the performance of hydrodynamic lubricated bearing. Colored Object Sorting using 5 DoF Robot Arm based Artificial Neural Network (ANN) Method. Flory-Huggins Based Model to Determine Thermodynamic Property of Polymeric Membrane Solution
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
