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Connection of DFT Molecular Orbital Eigenvalues with the Observable Oxidation Potentials/Oxidation Energies

✍ Scribed by Chen, Jiang-Hua; He, Li-Ming; Wang, Richard L.

Book ID
120430095
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
867 KB
Volume
117
Category
Article
ISSN
1089-5639

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We have performed an exhaustive theoretical study, using a density functional theory (DFT) and ab initio techniques, of the possible isomers of the OH-toluene-O 2 radical. DFT calculations of the all electron type using the hybrid B3LYP approach and 6-31G \* orbital basis set were employed. In addit