Journal of Physical Chemistry and Functional Materials

Yazarlar: İ̇brahim ISAH NASİDİ

Konular:Fizik, Uygulamalı

Anahtar Kelimeler:Flavonols,Band gap energy,DFT,Hartree-Fock Theory

Özet: Computational quantum theory methods especially Hertree-Fock (HF) and Density functional theory (DFT) plays an important role in physical chemistry and theoretical physics. Flavonoids are a class of polyphenolic secondary metabolites found in plants, and thus commonly consumed in diets, that is why it is important to understand its stability, reactivity and structure analysis. In this study, we optimize the energy band gaps using different basis sets for both DFT and HF methods. LanL2MB at DFT method was selected for the molecule. IR, NMR and UV were also investigated during the research.

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