The density functional theory (DFT) protocol together with B3LYP/6-311G(d,p) level of theory has been utilized to explore and compare the structural features and molecular characteristics of two naturally occurring flavonoid compounds eriodictyol and fustin. The –OH bond dissociation energy (BDE) for all the radical species have been computed and interpreted in accordance with the radical scavenging activity. The ionization potential (IP) value of fustin flavonoid compound was found to be within the range of synthetic food additives. The polar nature and their capacity to polarise other atoms are established through the dipole moment analysis. Additionally, various parameters that are relevant to chemical potential such as electron affinity, hardness, softness, electro negativity and electrophilic index were calculated and analysed in the light of quercetin flavonoid compound in view of their antioxidant activity. The antioxidant capability of fustin is found to be superior to eriodictyol flavonoid.

1.
R. O.
Jones
,
Rev. Mod. Phys.
87
,
897
(
2015
).
2.
Satish Balasaheb
Nimse
and
Dilipkumar
Pal
,
RSC Adv.
5
,
27986
(
2015
).
3.
R.
Praveena
,
K.
Sadasivam
,
V.
Deepha
and
Raman
Sivakumar
,
J. Mol. Struct.
1061
,
114
123
(
2014
).
4.
R.
Praveena
,
K.
Sadasivam
,
R.
Kumaresan
,
V.
Deepha
and
Raman
Sivakumar
,
Spectrochim. Acta A
,
103
,
442
452
(
2013
).
5.
Balogh-Hergovich
,
E.
Kaiser
, J. and
Speier
,
G
,
Inorg. Chim. Acta.
9
,
256
(
1997
).
6.
Marfak
,
A.
Trouillas
,
P
,
Allais
,
D. P.
Calliste
, C. A. and
Duroux
,
J. L.
Biochem. Biophys. Acta Gen. Subj.
28
,
1670
(
2004
).
7.
Wilson
,
A. M. M.
and
Mitnik
,
D. G.
J. Mol. Struct.: THEOCHEM.
,
71
,
681
(
2004
).
8.
Hatch
,
F. T.
Lightstone
, F. C. and
Colvin
,
M. E
,
Environ. Mol. Mutagen.
35
,
279
(
2000
).
This content is only available via PDF.
You do not currently have access to this content.