Correlation of molecular mechanics with NMR spectroscopy: molecular geometry of nitrogen heterocycles
- 1 January 1991
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 3,p. 313-315
- https://doi.org/10.1039/p29910000313
Abstract
In highly mobile molecules, e.g. five-membered rings, the assignment of vicinal coupling constants is difficult due to the similarity of all 3J values. A way of verifying assignments using MM2 calculations is reported. As MM2 calculations deal with the energy and geometry of individual conformations, whereas NMR data are averaged over all conformations, a way of correlating the two methods of study is provided.Keywords
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