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Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
Department of Quantum Chemistry.
2000 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 76, no 6, 714-723 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory is used to investigate the effects of a variety of substituents (CH3, OH, OCH3, SH, SCH3, NH2, NMe2, NO2, F, Cl, CN, and imidazole) on the phenol O-H bond dissociation energy (BDE) and phenoxyl radical hyperfine properties. Subst

Place, publisher, year, edition, pages
JOHN WILEY & SONS INC , 2000. Vol. 76, no 6, 714-723 p.
Keyword [en]
phenol; substituent effects; radical; density functional theory; bond dissociation energy; CYTOCHROME-C-OXIDASE; RIBONUCLEOTIDE REDUCTASE; GALACTOSE-OXIDASE; ELECTRON-TRANSFER; PHOTOSYSTEM-II; DENSITY; DISSOCIATION; EXCHANGE; ANISOLES; ENERGY
Identifiers
URN: urn:nbn:se:uu:diva-36853OAI: oai:DiVA.org:uu-36853DiVA: diva2:64752
Note
Addresses: Himo F, Univ Stockholm, Dept Phys, Box 6730, S-11385 Stockholm, Sweden. Univ Stockholm, Dept Phys, S-11385 Stockholm, Sweden. 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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