2024-03-28T23:17:48Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/339642021-10-27T11:57:23Zcom_10261_100com_10261_5com_10261_81col_10261_353col_10261_334
DIGITAL.CSIC
author
Alkorta, Ibon
author
Blanco, Fernando
author
Del Bene, Janet E.
author
Elguero, José
author
Hernández-Folgado, Laura
author
Jimeno, M. Luisa
funder
Ministerio de Educación y Ciencia (España)
funder
Comunidad de Madrid
2011-03-30T11:20:15Z
2011-03-30T11:20:15Z
2010-01
Magnetic Resonance in Chemistry 48(1): 68-73 (2009)
0749-1581
http://hdl.handle.net/10261/33964
10.1002/mrc.2543
1097-458X
http://dx.doi.org/10.13039/100012818
The experimental spin–spin coupling constants (SSCCs) for 1,3-and 1,4-difluorobenzene have been determined anew, and
found to be consistent with previously determined values. SSCCs for 1,2-, 1,3-, and 1,4-difluorobenzene have been analyzed
by comparing them with the coupling constants computed using the second-order polarization propagator approximation
(SOPPA) and the equation-of-motion coupled cluster singles and doubles method (EOM-CCSD). Eighty experimental values have
been analyzed using SOPPA calculations, and a subset of 40 values using both SOPPA and EOM-CCSD approaches. One-bond
coupling constants 1J(C–C) and 1J(C–F) are better described by EOM-CCSD, whereas one-bond 1J(C–H) values are better
described by SOPPA. An empirical equation is presented which allows for the prediction of unknown coupling constants from
computed SOPPA values. A similar approach may prove useful for predicting coupling constants in larger systems.
eng
closedAccess
1H
13C
19F
SOPPA
EOM-CCSD
SSCCs
Difluorobenzenes
Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2-, 1,3-, and 1,4-difluorobenzene
artículo
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