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Updated: Jun 19, 2026

Interactive Molecular Model Assembly with 3D Printing
Published on: August 13, 2020
A theoretical view on the conformer stabilization of butane
Rodrigo A Cormanich1, Matheus P Freitas
1Chemistry Institute, State University of Campinas, P.O. Box 6154, 13083-970, Campinas, SP, Brazil.
Abstract:
The rotational barrier and conformer energies of butane are well-known, but the contributing effects to its conformational isomerism are still unclear. Calculated potential energy surfaces for the relaxed and vertical (bond distances and angles frozen) structures, together with NBO analysis, suggest that approaching or distancing methyl groups involve substantial energy costs between the gauche and anti isomers, while hyperconjugative interactions play an important, but not prevalent, role for the conformational isomerism of butane.
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