The spin density distribution in the indolinonic nitroxide radical 1,2-dihydro-2-methyl-2-phenyl-3H-indole-3-oxo-1-oxyl has been determined by a multipole expansion analysis of polarized neutron diffraction data. A large spin delocalization from the NO group to the benzene ring of the indole nucleus has been found. The results are in agreement with those previously obtained from EPR and ENDOR spectroscopy and by INDO calculations. The experimental spin density distribution has been used to calculate the dipolar electron proton interaction tensors and the dipolar electron electron interaction between pairs of neighbour radical molecules. Comparisons with the hyperfine and fine structure tensors determined by ENDOR and EPR spectroscopy experiments are presented.
Unpaired electron density in an indolinonic nitroxide radical as determined by polarized neutron diffraction / Caciuffo, ROBERTO GIOVANNI MARIA; Francescangeli, Oriano; L., Greci; S., Melone; B., Gillon; M., Brustolon; A. L., Maniero; G., Amoretti; P., Sgarabotto. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - 74:(1991), pp. 905-918. [10.1080/00268979100102681]
Unpaired electron density in an indolinonic nitroxide radical as determined by polarized neutron diffraction
CACIUFFO, ROBERTO GIOVANNI MARIA;FRANCESCANGELI, ORIANO;
1991-01-01
Abstract
The spin density distribution in the indolinonic nitroxide radical 1,2-dihydro-2-methyl-2-phenyl-3H-indole-3-oxo-1-oxyl has been determined by a multipole expansion analysis of polarized neutron diffraction data. A large spin delocalization from the NO group to the benzene ring of the indole nucleus has been found. The results are in agreement with those previously obtained from EPR and ENDOR spectroscopy and by INDO calculations. The experimental spin density distribution has been used to calculate the dipolar electron proton interaction tensors and the dipolar electron electron interaction between pairs of neighbour radical molecules. Comparisons with the hyperfine and fine structure tensors determined by ENDOR and EPR spectroscopy experiments are presented.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.