Difluorobenzenes revisited: an experimental and theoretical study of spin-spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene

2009 ◽  
Vol 48 (1) ◽  
pp. 68-73 ◽  
Author(s):  
Ibon Alkorta ◽  
Fernando Blanco ◽  
Janet E. Del Bene ◽  
José Elguero ◽  
Laura Hernández-Folgado ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

Experimental and Theoretical-Study of Carbon-Fluorine Couplings in the NMR-Spectra of 2-Fluoroaryl Ketones

1985 ◽  
Vol 38 (12) ◽  
pp. 1779 ◽  
Author(s):  
RH Contreras ◽  
CG Giribet ◽  
MA Natiello ◽  
J Perez ◽  
ID Rae ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Side Chain ◽  
Aliphatic Carbon ◽  
Spin Coupling Constants ◽  
Fermi Contact ◽  
Spin Spin Coupling ◽  
Fermi Contact Term ◽  
Good Agreement

Calculations by the IPPP-INDO method give the spin-spin coupling constants for the side-chain carbons, 3JCF and 4JCF, as 4.97 and 6.86 Hz respectively with substantial contributions to through-space coupling from the pathway CO-C-H…F. The observed values for 1-(2- fluorophenyl ) ethanone , 3.3 and 7.2 Hz, and for 1-(2,5- difluorophenyl ) ethanone , 3.7 and 7.3 Hz, are in good agreement with these predictions. Two compounds, a dihydroindenone and a naphthalenone, in which this pathway cannot be effective, show no fluorine coupling to the aliphatic carbon next to the carbonyl and the values of 3JCF are reduced to 2.2 and 2.5 Hz, consistent with the loss of a through-space Fermi contact term of the kind described above.

Theoretical study of spin-spin coupling constants in thecis-enol forms of ?-dicarbonyl compounds

1991 ◽  
Vol 32 (2) ◽  
pp. 224-226 ◽  
Author(s):  
I. Yu. Skorynin ◽  
V. M. Mamaev ◽  
O. A. Khakimova ◽  
V. A. Chertkov ◽  
E. V. Borisov
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Dicarbonyl Compounds ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

A theoretical study of diborenes HLB=BLH for L=CO, NH3, OH2, PH3, SH2, ClH: structures, energies, and spin–spin coupling constants

2009 ◽  
Vol 124 (3-4) ◽  
pp. 187-195 ◽  
Author(s):  
Ibon Alkorta ◽  
Janet E. Del Bene ◽  
José Elguero ◽  
Otilia Mó ◽  
Manuel Yáñez
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
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