Frontier Orbitals of Dehydrogenated Tetrahydrocurcumin in Water Solvent: A Theoretical Study

• المؤلفون الرئيسيون: Lusia S. P. Boli, .-, Vera Khoirunisa, .-, Adhitya G. Saputro, .-, Mohammad K. Agusta, .-, Febdian Rusydi, .-, Heni Rachmawati, .-, Hermawan K. Dipojono, .-
• التنسيق: Book Section PeerReviewed
• اللغة: English; English; English
• منشور في: IOP Publishing 2017
• الموضوعات: Q Science; Q Science (General); QC Physics; QC1 Physics (General)
• الوصول للمادة أونلاين: https://repository.unair.ac.id/113205/1/C07.%20Karya%20Ilmiah.pdf; https://repository.unair.ac.id/113205/3/C07.%20Review%20dan%20Validasi.pdf; https://repository.unair.ac.id/113205/2/C07.%20Frontier%20Orbitals%20of%20Dehydrogenated.pdf; https://repository.unair.ac.id/113205/; https://iopscience.iop.org/article/10.1088/1742-6596/1090/1/012029

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 T...