Journal of Organic Chemistry p. 1185 - 1190 (1984)
Update date:2022-08-11
Topics:
Whalon, Michael R.
Bushweller, C. Hackett
tert-Butyl rotation barriers have been measured in four monosubstituted neopentanes (Me3CCH2X, X=Me, Cl, Br, I) by using 270-MHz 1H dynamic NMR spectroscopy.The barrier depends on X in the order: Me < Cl = ca.Br = ca.I.As a complement to the experimental DNMR data, Allinger's MM2 molecular mechanics program (1980 force field) was used to calculate optimized equilibrium geometries and tert-butyl rotation barriers for the four compounds.The MM2 barriers are compared to previously reported MM1 barriers.
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