Keto-Enol Tautomerism in Estrogen Hormone. A Theoretical Study

摘要

The HF/6-311+G~(**) calculation was used to investigate Keto–Enol tautomerism of Estrogen Hormone. Molecular geometries of keto, enol and transition state of this reaction were optimized and NBO calculations were performed. These calculation results showed that activation energy (Ea) of Keto–Enol tautomerization of Estrogen is 118.65 Kcal mol~(-1). Energetic study at B3LYP/6-311+G~(**) level of theory revealed that keto tautomer is more stable structure. NBO analysis results have a good agreements with optimized geometries and experimental data.