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The thioketone–enethiol tautomerism of aliphatic thiocarbonyls: An ab initio study

✍ Scribed by Alfredo E. Bruno; Ronald P. Steer; Paul G. Mezey

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
478 KB
Volume
4
Category
Article
ISSN
0192-8651

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✦ Synopsis

Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabilities of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconversion. This barrier is expected to be significantly lower in solution as a result of solvent-solute interactions.

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