Document Type
Article
Publication Date
2015
DOI
10.3390/molecules200610244
Publication Title
Molecules
Volume
20
Issue
6
Pages
10244-10252
Abstract
Density functional theory (DFT) models including explicit water molecules have been used to model the redox scavenging mechanism of aromatic cyclic seleninates. Experimental studies have shown that methoxy substitutions affect the rate of scavenging of reactive oxygen species differently depending upon the position. Activities are enhanced in the para position, unaffected in the meta, and decreased in the ortho. DFT calculations show that the activation barrier for the oxidation of the selenenyl sulfide, a proposed key intermediate, is higher for the ortho methoxy derivative than for other positions, consistent with the low experimental conversion rate.
Original Publication Citation
Bayse, C. A., & Shoaf, A. L. (2015). Effect of methoxy substituents on the activation barriers of the glutathione peroxidase-like mechanism of an aromatic cyclic seleninate. Molecules, 20(6), 10244-10252. doi: 10.3390/molecules200610244
ORCID
0000-0002-3490-576X (Bayse)
Repository Citation
Bayse, Craig A. and Shoaf, Ashley L., "Effect of Methoxy Substituents on the Activation Barriers of the Glutathione Peroxidase-Like Mechanism of an Aromatic Cyclic Seleninate" (2015). Chemistry & Biochemistry Faculty Publications. 10.
https://digitalcommons.odu.edu/chemistry_fac_pubs/10