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Conformational analysis of rotational barriers in N-arylpyrrolidin-2-ones

โœ Scribed by Billing, D. G. ;Boeyens, J. C. A. ;Denner, L. ;Du Plooy, K. E. ;Long, G. C. ;Michael, J. P.

Book ID
114514701
Publisher
International Union of Crystallography
Year
1991
Tongue
English
Weight
528 KB
Volume
47
Category
Article
ISSN
0108-7681

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Conformational analysis and rotation bar
Conformational analysis and rotation barriers of 2-aminoethanethiol and 2-aminoethanol: An ab initio study
โœ Giuseppe Buemi ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 755 KB

All the possible rotamers of 2-aminoethanol and 2-amino-ethanethiol were fully optimized at the ab initio level using the 6-31G\*\* basis with correlation energy inclusion and zero-point energy evaluation. Thirteen local minima for the former and 14 for the latter compound were found. In both molecu