Struct. Chem. 12, 459-464 (2001)


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

The 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···NCCH3complex) that is compatible with the theoretical calculations.