Stable conformations and energy barriers to rotation in perfluoro(4-sec-butylpyridine)

✍ Scribed by John P. B. Sandall; Leslie H. Sutcliffe

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 271 KB
• Volume: 28
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1260280314

✦ Synopsis

Abstract

All‐valence‐electron MNDO–SCF–MO calculations were carried out on perfluoro(4‐sec‐butylpyridine) in order to calculate the stable conformations of the perfluoroalkyl group and the energy barrier to rotation of this group around the C~alkyl~C~aryl~, bond. Both the AM1 and PM3 Hamiltonians were used. The results were compared with the value obtained from a variable‐temperature study of the ^19^F NMR spectrum of the compound. The PM3 method is shown to give a significant improvement compared with AM1.