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

AuthorsAlkorta, Ibon ; Blanco, C.; Elguero, José
Issue Date2010
CitationJournal of Molecular Structure 964: 119- 125 (2010)
AbstractThe 295 experimental spin-spin coupling constants (SSCC) determined for fluorobenzenes were compared with the calculated ones using the second-order polarization propagator approximation (SOPPA). The agreement is, on the whole, good and the discrepancies were analyzed comparing couplings of the same class of coupling families. © 2009 Elsevier B.V. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.molstruc.2009.11.019
Identifiersdoi: 10.1016/j.molstruc.2009.11.019
issn: 0022-2860
Appears in Collections:(IQM) Artículos
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