The eclipsed non-alternating ground-state conformation for 1,1,2-tri-t-butylethane. Molecular mechanics calculations and NMR spectrum
- 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. 299-302
- https://doi.org/10.1039/p29910000299
Abstract
Staggered conformations of the title compound are calculated by Allinger's MM282 molecular mechanics program to be less stable than a conformation in which t-butyl groups and ethane hydrogens are near to eclipsed with dihedral angles of +5.4°, +23.5° and –3.2°. The Newman projection is non-alternating with the H–C–H projection within the t-butyl-C-t-butyl projection. The vicinal NMR proton–proton coupling constant reflects this eclipsing. Evidence is adduced for other molecules with near-to-eclipsed ground states.Keywords
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