Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins

• 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

Keyword

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

Publication and Content Type

ref (subject category)

art (subject category)