Ab Initio/IGLO Study of Strained Bicyclic Olefins
The 13C NMR chemical shifts of strained olefins 1, 2, 3, and 6 were calculated using the ab initio/IGLO method(DZ/6-31G*). The calculated values resemble the experimental data closely but show a systematic drift with increased strain. The chemical shifts of the yet unknown olefins 1 and 2 were predicted to be extremely deshielded.
G. K. Prakash et al., "Ab Initio/IGLO Study of Strained Bicyclic Olefins," Journal of the American Chemical Society, vol. 114, no. 16, pp. 6484-6486, American Chemical Society (ACS), Jul 1992.
The definitive version is available at https://doi.org/10.1021/ja00042a030
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© 1992 American Chemical Society (ACS), All rights reserved.
01 Jul 1992