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Hydroxyl radical reactions with phenol as a model for generation of biologically reactive tyrosyl radicals
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
2000 (English)In: JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1089-5647, Vol. 104, no 4, 848-855 p.Article in journal (Refereed) Published
Abstract [en]

Reactions of the hydroxyl radical with phenol, as model for the generation of biologically harmful tyrosyl radicals, have been investigated using high level quantum chemical techniques. Hybrid Hartree-Fock density functional theory (HF-DFT) calculations,

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2000. Vol. 104, no 4, 848-855 p.
Keyword [en]
ELECTRON MAGNETIC-RESONANCE; DENSITY-FUNCTIONAL METHODS; MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; AB-INITIO; ABSTRACTION REACTIONS; TRANSITION-STATES; PHOTOSYSTEM-II; OH; RADIATION
Identifiers
URN: urn:nbn:se:uu:diva-36860OAI: oai:DiVA.org:uu-36860DiVA: diva2:64759
Note
Addresses: Eriksson LA, Univ Uppsala, Dept Quantum Chem, Box 518, S-75120 Uppsala, Sweden. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden. Malardalen Univ, Dept Chem Engn, S-63105 Eskilstuna, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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