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

Authors
Alkorta, I Rozas, I Jimeno, ML Elguero, J
Citation
I. Alkorta et al., A theoretical and experimental study of the interaction of C6F6 with electron donors, STRUCT CHEM, 12(6), 2001, pp. 459-464
Citations number
24
Categorie Soggetti
Chemistry
Journal title
STRUCTURAL CHEMISTRY
ISSN journal
10400400 → ACNP
Volume
12
Issue
6
Year of publication
2001
Pages
459 - 464
Database
ISI
SICI code
1040-0400(200112)12:6<459:ATAESO>2.0.ZU;2-F
Abstract
The NMR effects produced on the nitrogen absolute shieldings is a series of electron donors when they interact with hexafluorobenzene, C6F6, have been theoretically studied. The complexes have been optimized at the B3LYP/6-31 1++G** level and the NMR shieldings have been calculated using the GIAO met hod. The results obtained have allowed devising an experiment (C6F6. . . NC CH3 complex) that is compatible with the theoretical calculations.