EPR spectra and structure of the radical cations of fluorinated benzenes

1997 ◽  
pp. 1625-1632 ◽  
Author(s):  
Akinori Hasegawa ◽  
Yoshiteru Itagaki ◽  
Masaru Shiotani
Keyword(s):  
Radical Cations ◽  
Epr Spectra

EPR Spectra and Structure of the Radical Cations of Fluorinated Ethylenes and Propenes

1998 ◽  
Vol 71 (11) ◽  
pp. 2547-2554 ◽  
Author(s):  
Yoshiteru Itagaki ◽  
Masaru Shiotani ◽  
Akinori Hasegawa ◽  
Hisao Kawazoe
Keyword(s):  
Radical Cations ◽  
Epr Spectra

ChemInform Abstract: EPR Spectra of the Radical Cations of Some Benzocyclobutenes, Benzocyclopentenes and Benzocyclohexenes.

ChemInform ◽  
2010 ◽  
Vol 24 (22) ◽  
pp. no-no
Author(s):  
D. V. AVILA ◽  
A. G. DAVIES ◽  
E. R. LI ◽  
K. M. NG
Keyword(s):  
Radical Cations ◽  
Epr Spectra

EPR spectra for a range of pyrimidine and s-triazine radical cations

1992 ◽  
pp. 1403 ◽  
Author(s):  
Aidan O'Connell ◽  
Ian D. Podmore ◽  
Martyn C. R. Symons ◽  
Jane L. Wyatt ◽  
Franz A. Neugebauer
Keyword(s):  
Radical Cations ◽  
Epr Spectra

ChemInform Abstract: EPR Spectra for a Range of Pyrimidine and s-Triazine Radical Cations

ChemInform ◽  
2010 ◽  
Vol 23 (49) ◽  
pp. no-no
Author(s):  
A. O'CONNELL ◽  
I. D. PODMORE ◽  
M. C. R. SYMONS ◽  
J. L. WYATT ◽  
F. A. NEUGEBAUER
Keyword(s):  
Radical Cations ◽  
Epr Spectra

HYPERFINE COUPLING CONSTANTS OF FLUORINATED BENZENE RADICAL CATIONS: A DFT B3LYP AND MP2 STUDY

2008 ◽  
Vol 07 (04) ◽  
pp. 879-887 ◽  
Author(s):  
HONG-YAN XIAO ◽  
YA-JUN LIU ◽  
WEI-HAI FANG ◽  
RUO-ZHUANG LIU ◽  
MASARU SHIOTANI
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Hyperfine Coupling ◽  
Radical Cations ◽  
Coupling Constants ◽  
Epr Spectra ◽  
Hyperfine Coupling Constants ◽  
First Time ◽  
Hyperfine Structures

The EPR spectra of a series of fluorinated benzene radical cations were first-time assigned by MP2//B3LYP quantum chemical calculations. Most of the calculated values are in agreement with the experimentally observed ones. The hyperfine structures of some cations with near-degenerated states were well assigned with the help of extra QCISD calculations.

scholarly journals EPR and pulsed ENDOR study of intermediates from reactions of aromatic azides with group 13 metal trichlorides

2010 ◽  
Vol 6 ◽  
pp. 713-725 ◽  
Author(s):  
Giorgio Bencivenni ◽  
Riccardo Cesari ◽  
Daniele Nanni ◽  
Hassane El Mkami ◽  
John C Walton
Keyword(s):  
Radical Cations ◽  
Epr Spectra ◽  
Reactive Group ◽  
Group 13 ◽  
Dft Computations ◽  
Unpaired Electrons

The reactions of group 13 metal trichlorides with aromatic azides were examined by CW EPR and pulsed ENDOR spectroscopies. Complex EPR spectra were obtained from reactions of aluminium, gallium and indium trichlorides with phenyl azides containing a variety of substituents. Analysis of the spectra showed that 4-methoxy-, 3-methoxy- and 2-methoxyphenyl azides all gave ‘dimer’ radical cations [ArNHC6H4NH2]+• and trimers [ArNHC6H4NHC6H4NH2]+• followed by polymers. 4-Azidobenzonitrile, with its electron-withdrawing substituent, did not react. In general the aromatic azides appeared to react most rapidly with AlCl3 but this reagent tended to generate much polymer. InCl3 was the least reactive group 13 halide. DFT computations of the radical cations provided corroborating evidence and suggested that the unpaired electrons were accommodated in extensive π-delocalised orbitals. A mechanism to account for the reductive conversion of aromatic azides to the corresponding anilines and thence to the dimers and trimers is proposed.

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