H-1, C-13 AND O-17 PRINCIPAL HYPERFINE TENSOR DETERMINATION FOR THE P-BENZOSEMIQUINONE ANION-RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS

Authors
OMALLEY PJ
Citation
Pj. Omalley, H-1, C-13 AND O-17 PRINCIPAL HYPERFINE TENSOR DETERMINATION FOR THE P-BENZOSEMIQUINONE ANION-RADICAL USING HYBRID DENSITY-FUNCTIONAL METHODS, Chemical physics letters, 262(6), 1996, pp. 797-800
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
262
Issue
6
Year of publication
1996
Pages
797 - 800
Database
ISI
SICI code
0009-2614(1996)262:6<797:HCAOPH>2.0.ZU;2-X
Abstract
The H-1, C-13 and O-17 hyperfine coupling tensors for the p-benzosemiq uinone anion radical have been directly calculated using hybrid densit y functional methods. Excellent agreement between experimentally deter mined tensor values and theoretically calculated ones are reported. Pr oton tensors for solvent hydrogen bonding interactions with an alcohol solvent are also well reproduced.