QD432 : Investigating the Molecular Structure and Vibrational Frequencies of Some Ginger Compounds including Shogaol and Paradol using DFT Calculations
Thesis > Central Library of Shahrood University > Chemistry > MSc > 2023
Authors:
Sara Jafari [Author], Zainab Moosavi-Tekyeh[Supervisor]
Abstarct: In this study, the antioxidant and autooxidation properties of two compounds paradol and shogaol in ginger are investigated by bond dissociation energy for hydrogen abstraction (H-BDE) using quantum calculations. For this purpose, the nature of bonds, structural parameters and molecular vibrations are studied using density functional theory (DFT) at B3LYP and antioxidant and autoxidation properties at M062X levels of theory with 6-311++G** basis set. For determining the chemical reactivity of studied compounds, Frontier Molecular Orbitals (FMO) are analyzed along with their global reactivity indices. The chemical reactive sites are studied by local reactivity descxriptors including molecular electrostatic potential (MEP) levels and the average localized ionization energy (ALIE). The calculation results showed that the two compounds 6-Shogaol and 6-Paradol have the same strong antioxidant properties, however, the 6-Shogaol compound is more easily affected by the auto-oxidation process.
Keywords:
#Density functional theory (DFT) #Bond dissociation energy (BDE) #Paradol #Shogaol #Molecular electrostatic potential surface (MEP) #Average local ionization energy (ALIE) #Antioxidant property Keeping place: Central Library of Shahrood University
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