The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

✍ Scribed by F. Matthias Bickelhaupt; Evert Jan Baerends

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 130 KB
• Volume: 42
• Category: Article
• ISSN: 0044-8249
• DOI: 10.1002/anie.200350947

✦ Synopsis

It has recently been argued [1,2] that the barrier to rotation around the C À C bond in ethane is not to be explained by the generally accepted picture of steric hindrance between vicinal CÀH bonds in the eclipsed conformation but is caused by more favorable orbital interaction in the staggered conformation. In that conformation the C À H bonds at opposite ends of the molecule have an in-plane trans conformation which is favorable for interaction of the s* antibonding orbital of one CÀH unit with the occupied s C À H bonding orbital at the other side (six such pairs). This view has been advocated with [