A DFT STUDY ON THE ROLE OF DIFFERENT OH GROUPS IN THE RADICAL SCAVENGING PROCESS

作者：Sadasivam K; Jayaprakasam R; Kumaresan R^*

来源：Journal of Theoretical and Computational Chemistry, 2012, 11(4): 871-893.

DOI：10.1142/S0219633612500599

• Antioxidants
• BDE
• DFT
• melanoxetin
• robinetin

The molecular properties of robinetin and melanoxetin which are the two naturally occurring flavonoid compounds have been studied theoretically by means of density functional theory approach (DFT) at the level of B3LYP/6-311G(d,p). The analysis of computed bond dissociation enthalpy (BDE), proton dissociation enthalpy (PDE), proton affinity (PA), electron transfer enthalpy (ETE) values for both the flavonoid compounds indicate the role of B-ring for the significant antioxidant characteristics and the instability of the A-ring. It also concerns the dominant role of BDE mechanism for antioxidant activity than PDE, PA and ETE mechanisms. Ionization potential (IP) is also found to be trustworthy in the study of antioxidant activity and the computed IP magnitudes are in agreement with the values of synthetic food additives. Further, the various molecular descriptors along with the plot of frontier molecular orbitals and Mulliken spin population analysis have been obtained and the validity of Koopmans' theorem is also verified with reference to antioxidant behavior.

• 出版日期2012-8