Highlights
November 20, 2013
Relativistic DFT locates 13C NMR signal of dirhodium carbene
DFT predictions by Jochen Autschbach helped to characterize a long sought-after dirhodium donor-acceptor carbene, an important reaction intermediate in various organic transformations.
The NMR modules in ADF, by Jochen and others, was used to calculate the 13C NMR chemical shift and JRh-C coupling constant with relativistic DFT. The predicted range (δ = 218-270 ppm, JRh-C = 26.3-29.3 Hz) helped the experimentalist to locate the NMR signals (δ = 240 ppm, JRh-C = 27.3 Hz) of the highly reactive dihrodium carbene.
13C NMR shielding tensor components and LUMO of model dirhodium carbene complex
See also: teaching exercise on NMR shifts with relativistic DFT
