UNIGE document Scientific Article
previous document  unige:2928  next document
add to browser collection
Title

Conformational dependence of ß-hyperfine coupling constants in the nitroxide series
Authors
Ricca, Alessandra
Tronchet, Jean Marcel Julien
Weber, Jacques
Ellinger, Yves
Published in Journal of Physical Chemistry. C. 1992, vol. 96, no. 26, p. 10779-10784
Abstract An ab initio study has been performed, at both the UHF and UMP2 levels, of the conformational dependence of j3 hyperfine coupling constants of the dimethyl nitroxide radical. This compound has been chosen as a model of the nitroxide series, and relations between the conformations of j3 hydrogens and the out-of-plane deviations of the NO group have been derived. It is thus possible to construct an abacus allowing an easy interpretation of the ESR spectra of such compounds, which confirms the results of a previous semiempirical study. In addition, correlation effects on j3 spin densities are shown to follow the same dependence as that reported for delocalization and spin polarization.
Identifiers
Full text
This document has no fulltext available yet, but you can contact its author by using the form below.
Structures
Faculté des sciences / Section des sciences pharmaceutiques
Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group Groupe Weber
Citation
(ISO format) 		RICCA, Alessandra et al. Conformational dependence of ß-hyperfine coupling constants in the nitroxide series. In: Journal of Physical Chemistry. C, 1992, vol. 96, n° 26, p. 10779-10784. doi: 10.1021/j100205a035 https://archive-ouverte.unige.ch/unige:2928

347 hits

0 download

Contact an author

Update request

Update

Deposited on : 2009-09-21

Export document
Format :
Citation style :