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Barrier to internal rotation in N-methylpyrrolidone

✍ Scribed by McDermott, Dana P.; Strauss, Herbert L.


Book ID
126116514
Publisher
American Chemical Society
Year
1972
Tongue
English
Weight
268 KB
Volume
94
Category
Article
ISSN
0002-7863

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Using a 4-31G Oasis set with polarization functions, the geometries of gauche-. cis-, and trans-HSSH were optimized. The gauche geometry agrees well with the experimental values. Calculated rotational bamers are 23.2 (29) kJ/mol [or trans. and 33.6 (42) kJ/mol for cis-HSSH. Both values are slightly