A Theoretical Study of the Large Hg−Hg Spin−Spin Coupling Constants in Hg22+, Hg32+, and Hg22+−Crown Ether Complexes

2003 ◽  
Vol 125 (16) ◽  
pp. 4937-4942 ◽  
Author(s):  
Jochen Autschbach ◽  
Ciprian D. Igna ◽  
Tom Ziegler
Keyword(s):  
Crown Ether ◽  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Crown Ether Complexes ◽  
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.

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

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

The geometry dependence of the spin–spin coupling constants in ethane: a theoretical study

1999 ◽  
Vol 305 (1-2) ◽  
pp. 139-146 ◽  
Author(s):  
Magdalena Pecul ◽  
Michał Jaszuński ◽  
Joanna Sadlej
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Geometry Dependence ◽  
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

A SOPPA theoretical study of the spin–spin coupling constants of all fluorobenzenes C6HnF6−n (n=0–5)

2010 ◽  
Vol 964 (1-3) ◽  
pp. 119-125 ◽  
Author(s):  
Ibon Alkorta ◽  
Fernando Blanco ◽  
José Elguero
Keyword(s):  
Theoretical Study ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling
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