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Hybrid Density Functional Study of the p -Benzosemiquinone Anion Radical: The Influence of Hydrogen Bonding on Geometry and Hyperfine Couplings

✍ Scribed by O'Malley, Patrick J.


Book ID
121358856
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
280 KB
Volume
101
Category
Article
ISSN
1089-5639

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Hybrid density functional studies of a b
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Hybrid density functional calculations are performed on models of the bacteriopheophytin a molecule, which acts as an electron acceptor in the initial electron transfer events of bacterial photosynthesis. The geometry of the neutral and one-electron reduced free radical form are calculated. Little v