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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1973 Feb;70(2):531–532. doi: 10.1073/pnas.70.2.531

The Energy of Substituted Ethanes. Asymmetry Orbitals

Lionel Salem *,†, Roald Hoffmann ‡, Peter Otto §
PMCID: PMC433298  PMID: 16592060

Abstract

The leading terms in the energy of a general substituted ethane are derived in explicit form as a function of the torsional angle θ, the substituent electronegativities, and their mutual overlaps. The energy is found to be the sum of all four overlaps between pairs of asymmetry orbitals, and satisfies the requisite symmetry properties.

Keywords: ethane torsion, molecular orbital theory, diastereoisomers

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