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   NMR calculation
Stereostructure Assignment of Flexible Five-Membered Rings by GIAO 13C NMR Calculations: Prediction of the Stereochemistry of Elatenyne
S. G. Smith, R. S. Paton, J. W. Burton, and J. M. Goodman J. Org. Chem. 2008, 73, 4053-4062.
DOI: 10.1021/jo8003138


This paper reports calculations on a natural product of unknown stereochemistry, and suggests what the structure is most likely to be. It also shows that it is possible to save time without losing precision by doing some parts of the calculation at a lower level of theory, and shows how to overcome problems with calculating the chemical shifts of carbon atoms attached to bromine atoms.
The paper is discussed on Steven Bachrach's blog.




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