DENSITY-FUNCTIONAL STUDIES OF FREE-RADICALS - ACCURATE GEOMETRY AND HYPERFINE COUPLING PREDICTION FOR SEMIQUINONE ANIONS

Authors
OMALLEY PJ COLLINS SJ
Citation
Pj. Omalley et Sj. Collins, DENSITY-FUNCTIONAL STUDIES OF FREE-RADICALS - ACCURATE GEOMETRY AND HYPERFINE COUPLING PREDICTION FOR SEMIQUINONE ANIONS, Chemical physics letters, 259(3-4), 1996, pp. 296-300
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
259
Issue
3-4
Year of publication
1996
Pages
296 - 300
Database
ISI
SICI code
0009-2614(1996)259:3-4<296:DSOF-A>2.0.ZU;2-G
Abstract
Density functional calculations utilising the B3LYP functional are use d to calculate geometries together with H-1, C-13 and O-17 isotropic c oupling constants for p-benzosemiquinone, durosemiquinone and plastose miquinone anion radicals. Comparison of results obtained with experime ntal determinations indicates excellent agreement between theory and e xperiment.