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.
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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 conceptsADF catalysis inorganic chemistry NMR oil & gas Relativistic DFT spectroscopy