Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 21, Issue 51, Pages 18834-18840Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201502252
Keywords
density functional calculations; halogens; natural products; NMR spectroscopy; organohalides
Categories
Funding
- Research Council of Norway [179568, 214095]
- Italian MIUR [PRIN 2010N3T9M4, FIRB RBAP11C58Y]
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We have calculated the C-13 NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental C-13 NMR data at four different levels of theory), ranging from small rigid organic compounds, used to benchmark the performance of various levels of theory, to natural substances of marine origin with conformational degrees of freedom. Carbon atoms bonded to heavy halogen atoms, particularly bromine and iodine, are known to be rather challenging when it comes to the prediction of their chemical shifts by quantum methods, due to relativistic effects. In this paper, we have applied the state-of-the-art four-component relativistic density functional theory for the prediction of such NMR properties and compared the performance with two-component and nonrelativistic methods. Our results highlight the necessity to include relativistic corrections within a four-component description for the most accurate prediction of the NMR properties of halogenated organic substances.
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