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Title

A theoretical and experimental study of the interaction of C6F6 with electron donors

AuthorsAlkorta, Ibon ; Rozas, Isabel; Jimeno, M. Luisa; Elguero, José
KeywordsAb initio GIAO calculations
nuclear magnetic shieldings
intermolecular interactions
aromatic
NICS
Issue Date2001
CitationStructural Chemistry, 12(6) : 459-464 (2001)
AbstractThe NMR effects produced on the nitrogen absolute shieldings in a series of electron donors when they interact with hexafluorobenzene, C6F6, have been theoretically studied. The complexes have been optimized at the B3LYP=6-311++G** level and the NMR shieldings have been calculated using the GIAO method. The results obtained have allowed devising an experiment (C6F6¢¢¢NCCH3 complex) that is compatible with the theoretical calculations.
URIhttp://hdl.handle.net/10261/35380
ISSN1040-0400
Appears in Collections:(CENQUIOR) Artículos
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