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Substituent effects...
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Himo, FUppsala universitet,Fysiska institutionen
(author)
Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins
- Article/chapterEnglish2000
Publisher, publication year, extent ...
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JOHN WILEY & SONS INC,2000
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:uu-36853
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-36853URI
Supplementary language notes
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Language:English
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Summary in:English
Part of subdatabase
Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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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.
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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
Subject headings and genre
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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
Added entries (persons, corporate bodies, meetings, titles ...)
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Eriksson, LAUppsala universitet,Institutionen för kvantkemi
(author)
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Blomberg, MRA
(author)
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Siegbahn, PEM
(author)
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Uppsala universitetFysiska institutionen
(creator_code:org_t)
Related titles
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In:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY: JOHN WILEY & SONS INC76:6, s. 714-7230020-7608
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