Please use this identifier to cite or link to this item:
logo share SHARE BASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE

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

AuthorsAlkorta, Ibon CSIC ORCID ; Rozas, Isabel; Jimeno, M. Luisa; Elguero, José CSIC ORCID
KeywordsAb initio GIAO calculations
nuclear magnetic shieldings
intermolecular interactions
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.
Appears in Collections:(CENQUIOR) Artículos

Show full item record
Review this work

Page view(s)

checked on May 18, 2022

Google ScholarTM


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.