1. |
- Himo, F, et al.
(författare)
-
Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins
- 2000
-
Ingår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - : JOHN WILEY & SONS INC. - 0020-7608. ; 76:6, s. 714-723
-
Tidskriftsartikel (refereegranskat)abstract
- 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
|
|