Hydroxyl radical reactions with phenol as a model for generation of biologically reactive tyrosyl radicals
Article Abstract:
Ipso and ortho ring adducts on the one and, and the meta and para products on the other, have common reactant complexes, situated between 2 kcal/mol and 9 kcal/mol below the isolated reactants.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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A comprehensive study of sugar radicals in irradiated DNA
Article Abstract:
Energetics, geometries and hyperfine couplings in sugar radicals generated through the irradiation of DNA were investigated using density functional theory. Findings show that the C4'-S and the C3'-S radicals are the lowest lying species of the radicals formed through abstraction of a hydrogen or a hydroxyl group from the sugar. The C2' radical has the highest energy and the smallest degree of ring puckering during hydrogen abstraction. Calculated hyperfine coupling constants directly support the assignment of the experimentally observed couplings to the examined radicals.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Mechanism of hydroxyl radical addition to imadazole and subsequent water elimination
Article Abstract:
Inclusion of the SCI-PCM modelling concept with the electron spin resonance spectra of imidazolyl radicals has been found to create hyperfine structures that are in close agreement with experimental values. Prevalence of the anomeric effect on hydroxyimidazolyl radical adducts leads to substantial conformational changes in their geometry, which in turn, contribute to the decreasing order stability. Such results also imply that the potential energy surface of 5-hydroxyimidazol radical is relatively flat, favoring pH factors in determining kinetic reactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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- Abstracts: Diastereoselective control of bacteriochlorophyll e aggregation. 3'-S-BChI e is essential for the formation of chlorosome-like aggregates
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