Theoretical Study on Frontier Orbitals of Dehydrogenated Tetrahydrocurcumin in Gas Phase

• Main Authors: Lusia S. P. Boli, .-, Vera Khoirunisa, .-, Adhitya G. Saputra, .-, Mohammad K. Agusta, .-, Febdian Rusydi, .-, Heni Rachmawati, .-, Hermawan K. Dipojono, .-
• 格式: Book Section PeerReviewed
• 語言: English; English; English
• 出版: IOP Publishing 2019
• 主題: Q Science; Q Science (General); QC Physics
• 在線閱讀: https://repository.unair.ac.id/113204/1/C06.%20Karya%20Ilmiah.pdf; https://repository.unair.ac.id/113204/3/C06.%20Review%20dan%20Validasi.pdf; https://repository.unair.ac.id/113204/2/C06.%20Similarity_Theoretical%20study%20on%20frontier%20orbitals.pdf; https://repository.unair.ac.id/113204/; https://iopscience.iop.org/article/10.1088/1742-6596/1204/1/012019
• 機構: Universitas Airlangga

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 t...