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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

✍ Scribed by Ibon Alkorta; Fernando Blanco; Janet E. Del Bene; José Elguero; Laura Hernández-Folgado; María-Luisa Jimeno

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
136 KB
Volume
48
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

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(CC) and ^1^J(CF) are better described by EOM‐CCSD, whereas one‐bond ^1^J(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. Copyright © 2009 John Wiley & Sons, Ltd.

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