Spectroscopic Properties Determination of Flavonol by Quantum Anaysis

Year 2020, Volume: 3 Issue: 2, 36 - 40, 06.12.2020

İbrahim Isah Nasidi

Abstract

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.

Keywords

Flavonols, Band gap energy, DFT, Hartree-Fock Theory

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