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Comparison of experimental and calculated hyperfine coupling constants. Which radicals are formed in irradiated guanine?
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1998 (English)In: JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1089-5647, Vol. 102, no 46, 9332-9343 p.Article in journal (Other scientific) Published
Abstract [en]

The geometries, spin density distributions, and hyperfine coupling constants (HFCC) in possible radiation products of guanine are studied through the use of density functional theory. Numerous hydrogenated, dehydrogenated, and hydroxylated radicals are ex

Place, publisher, year, edition, pages
1998. Vol. 102, no 46, 9332-9343 p.
Keyword [en]
ELECTRON-SPIN-RESONANCE; MOLECULAR-ORBITAL METHODS; NUCLEAR DOUBLE-RESONANCE; GAUSSIAN-BASIS SETS; SINGLE-CRYSTALS; RADIATION-DAMAGE; HYDROCHLORIDE MONOHYDRATE; ORGANIC-MOLECULES; SOLID-STATE; DNA
Identifiers
URN: urn:nbn:se:uu:diva-41254OAI: oai:DiVA.org:uu-41254DiVA: diva2:69155
Note
Boyd RJ, Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada. Univ Uppsala, Dept Quantum Chem, S-75120 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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