Keto-Enol Tautomerism in Estrogen Hormone. A Theoretical Study

被引：0
|
作者：
Jameh-Bozorghi, Saeed [1 ]
Shirani, Hossein [1 ]
Ghaempanah, Aram [2 ]
Ghapanvari, Hamed [1 ]
机构：
[1] Islamic Azad Univ, Dept Chem, Toyserkan Branch, Toyserkan, Iran
[2] Islamic Azad Univ, Dept Chem, Arak Branch, Arak, Iran
来源：
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010) | 2015年 / 1642卷
关键词：
DFT-B3LYP; NBO; Tautomerism; Keto; Enol; Estrogen;
D O I：
10.1063/1.4906667
中图分类号：
O59 [应用物理学];
学科分类号：
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.
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收藏
页码：261 / 263
页数：3
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