UNIGE document Scientific Article
previous document  unige:2853  next document
add to browser collection
Title

Radical reactions in a single crystal of phosphaalkene: EPR and ab initio calculations of phosphoniumyl radical cations

Authors
Bhat, Shrinivasa N.
Published in Journal of Physical Chemistry. C. 1995, vol. 99, no. 43, p. 15864-15869
Abstract have been studied by EPR and have been identified, from their 31P hyperfine tensors, as being phosphoniumyl radical cations. The spectra modifications caused by I3C or 2D enrichment of the phosphaalkene moiety show that these species result from an intramolecular cyclization which can lead to two possible conformations of the radical. The experimental 3iP, I3C, and 'H hyperfine tensors are compared with those predicted by ab initio calculations on model phosphoniumyl radical cations. These calculations show that these interactions are very sensitive to the geometry of the radical and that their measurement can yield precise structural information.
Identifiers
Full text
Structures
Research group Groupe Geoffroy
Citation
(ISO format)
BHAT, Shrinivasa N. et al. Radical reactions in a single crystal of phosphaalkene: EPR and ab initio calculations of phosphoniumyl radical cations. In: Journal of Physical Chemistry. C, 1995, vol. 99, n° 43, p. 15864-15869. https://archive-ouverte.unige.ch/unige:2853

249 hits

0 download

Update

Deposited on : 2009-09-21

Export document
Format :
Citation style :