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Stable conformations and energy barriers to rotation in perfluoro(4‐ sec ‐butylpyridine)
Author(s) -
Sandall John P. B.,
Sutcliffe Leslie H.
Publication year - 1990
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260280314
Subject(s) - chemistry , mndo , alkyl , computational chemistry , aryl , rotation (mathematics) , valence (chemistry) , carbon 13 nmr , stereochemistry , molecule , organic chemistry , geometry , mathematics
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.