An in silico route to stable enols

作者：Manojkumar T K^*

来源：Journal of Molecular Structure (Theochem), 2010, 944(1-3): 61-64.

DOI：10.1016/j.theochem.2009.12.014

• Keto-enol tautomerism
• Stable enols
• Quinanoid structures

Computational studies of keto-enol tautomerism of molecules bearing carbon-carbon double bonds at beta-position to C=O group were carried out at B3LYP/apVDZ level of theory. Energies are reported at MP2/apVDZ level of theory. Computations showed that if quinanoid like ring structures are present at the beta-position of a C=O group, enols are more stable than the corresponding keto-tautomers. Theoretical studies of molecules exhibiting stable enols forms have been reported.

• 出版日期2010-3-30