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Conformational analysis and rotation barriers of 2-aminoethanethiol and 2-aminoethanol: An ab initio study

✍ Scribed by Giuseppe Buemi

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 755 KB
Volume: 59
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)59:3<227::aid-qua6>3.0.co;2-#

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✦ Synopsis

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 molecules, the gauche'-gauche-gauche' (g' Gg') is the prevailing conformation, but in the sulfurated compound, it is accompanied by relevant percentages of other conformers, owing to the very low A E values. The stability of the g' Gg' accommodation derives mainly from the presence of weak hydrogen bridges (0-H ... N and S-H ... N, respectively). The rotation barriers around the C-C and C -N bonds are higher than those around the C-0 and C-S ones.

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