Theoretical analysis of the rotational barrier of ethane.
The understanding of the ethane rotation barrier is fundamental for structural theory and the conformational analysis of organic molecules and requires a consistent theoretical model to differentiate the steric and hyperconjugation effects. Due to recently renewed controversies over the barrier's origin, we developed a computational approach to probe the rotation barriers of ethane and its congeners in terms of steric repulsion, hyperconjugative interaction, and electronic and geometric relaxations. Our study reinstated that the conventional steric repulsion overwhelmingly dominates the barriers.
Mo
Yirong
Y
Department of Chemistry, Western Michigan University, Kalamazoo, Michigan 49008, USA. yirong.mo@wmich.edu
Gao
Jiali
J
D000465:Algorithms; D004583:Electrons; D004980:Ethane / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D012399:Rotation
D004980:Ethane