Density functional theory (DFT) at B3LYP/6-311G* level was employed to calculate antioxidant activity for Trolox[(+)-6-
Hydroxy-2,5,7,8-tetramethylchromane-2-carboxylic acid] and Substituted Trolox. Bond dissociation energy (BDE), HOMOLUMO
Gap energy, O-H charge differences and O-H bond lengths were calculated. The results are shown that the BDE
values of substituated Trolox range from about 74 to 79 kcal/mol, demonstrating that Trolox is an effective chain-breaking
antioxidant that prevents lipid peroxidation. Also The small value of gap and the distribution of π-like frontier orbital
(HOMO and LUMO) delocalized through the whole molecule (Table 3) corroborate that Trolox and substituted Trolox could
be a reactive systems.
Ardalan, P., Ardalan, T., & Momen Heravi, M. (2013). A DFT Study on Antioxidant Activity of Trolox and Substituted
Trolox and Their Radicals. Applied Chemistry Today, 8(29), 45-50. doi: 10.22075/chem.2013.2463
MLA
Pouran Ardalan; Touran Ardalan; Mohammad Momen Heravi. "A DFT Study on Antioxidant Activity of Trolox and Substituted
Trolox and Their Radicals". Applied Chemistry Today, 8, 29, 2013, 45-50. doi: 10.22075/chem.2013.2463
HARVARD
Ardalan, P., Ardalan, T., Momen Heravi, M. (2013). 'A DFT Study on Antioxidant Activity of Trolox and Substituted
Trolox and Their Radicals', Applied Chemistry Today, 8(29), pp. 45-50. doi: 10.22075/chem.2013.2463
VANCOUVER
Ardalan, P., Ardalan, T., Momen Heravi, M. A DFT Study on Antioxidant Activity of Trolox and Substituted
Trolox and Their Radicals. Applied Chemistry Today, 2013; 8(29): 45-50. doi: 10.22075/chem.2013.2463
)