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Difluorobenzenes revisited: an experimental and theoretical study of spin–spin coupling constants for 1,2‐, 1,3‐, and 1,4‐difluorobenzene
Author(s) -
Alkorta Ibon,
Blanco Fernando,
Del Bene Janet E.,
Elguero José,
HernándezFolgado Laura,
Jimeno MaríaLuisa
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2543
Subject(s) - chemistry , coupling constant , coupled cluster , propagator , spin (aerodynamics) , coupling (piping) , computational chemistry , atomic physics , molecular physics , quantum mechanics , molecule , thermodynamics , physics , mechanical engineering , engineering , organic chemistry
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 1 J (CC) and 1 J (CF) are better described by EOM‐CCSD, whereas one‐bond 1 J (CH) 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. Copyright © 2009 John Wiley & Sons, Ltd.