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Article: Reports by S. Bagheri and co-researchers describe recent advances in chemical research.
- Article from:
- Chemicals & Chemistry
- Article date:
- June 19, 2009
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According to recent research published in the journal Bulletin of the Chemical Society of Japan, "The proton transfer in 2-thioxoimidazolidin-4-one (1,3-IM) via two keto/enol and thione/thiol intramolecular mechanisms was investigated by using DFT (B3LYP) and ab initio (MP2) methods in the gas phase. A conspicuous consistency was found between results of B3LYP and MP2 calculations."
"The change in structural parameters for direct keto/enol tautomerization is greater than thione/thiol transformation on going from ground state to transition state. At both level of calculations, the computed energy barrier for direct and water-assisted keto/enol tautomerization is ...
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