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 and LUMO of model dirhodium carbene complex

13C NMR shielding tensor components and LUMO of model dirhodium carbene complex

See also: teaching exercise on NMR shifts with relativistic DFT

Newsletter

  • Check out more news items and research highlights.
    Why not explore AMS yourself with a free 30-day trial?
    Subscribe to our newsletter (~6 times a year) to keep up to date about news, job openings, functionality and events such as webinars and workshops!

K. P. Kornecki, J. F. Briones, V. Boyarskikh, F. Fullilove, J. Autschbach, K. E. Schrote, K. M. Lancaster, H. M. L. Davies, and J. F. Berry, Direct Spectroscopic Characterization of a Transitory Dirhodium Donor-Acceptor Carbene Complex, Science, 342, 351-354 (2013)

Key concepts