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.
引用
收藏
页码：261 / 263
页数：3
相关论文
共 50 条
  • [31] Keto-Enol Tautomerism in Nucleobase-Substituted Aldols
    Nigro, Mariano J.
    Iribarren, Adolfo M.
    Laurella, Sergio L.
    Lewkowicz, Elizabeth S.
    CHEMISTRYSELECT, 2018, 3 (46): : 13091 - 13097
  • [32] Base-catalyzed keto-enol tautomerism of diazepam
    Yang, SK
    JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 1997, 44 (04) : 401 - 406
  • [33] Natural polyprenylated benzophenones: Keto-enol tautomerism and stereochemistry
    Martins, Felipe T.
    Cruz, Jose W., Jr.
    Derogis, Priscilla B. M. C.
    dos Santos, Marcelo H.
    Veloso, Marcia P.
    Ellena, Javier
    Doriguetto, Antonio C.
    JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 2007, 18 (08) : 1515 - 1523
  • [34] The keto-enol tautomerism of pyruvate ion studied polarographically
    Muller, OH
    Baumberger, JP
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1939, 61 : 590 - 596
  • [35] FARADAY EFFECT AND KETO-ENOL TAUTOMERISM IN TRANSPARENCY REGION
    CASTAN, P
    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1971, 68 (06) : 1010 - &
  • [36] KETO-ENOL TAUTOMERISM OF SUBSTITUTED OMEGA (DIPHENYLPHOSPHINYL) ACETOPHENONES
    SHVETS, AA
    OSIPOV, OA
    MOISEEVA, OA
    ZHURNAL OBSHCHEI KHIMII, 1973, 43 (01): : 59 - 61
  • [37] KETO-ENOL TAUTOMERISM OF HETEROCYCLIC BETA-KETOCARBOXYLATES
    HANSEL, W
    HALLER, R
    ARCHIV DER PHARMAZIE UND BERICHTE DER DEUTSCHEN PHARMAZEUTISCHEN GESSELSCHAFT, 1970, 303 (10): : 819 - &
  • [38] Keto-enol tautomerism as a polarity indicator in ionic liquids
    Earle, MJ
    Engel, BS
    Seddon, KR
    AUSTRALIAN JOURNAL OF CHEMISTRY, 2004, 57 (02) : 149 - 150
  • [39] Keto-enol tautomerism from the electron delocalization perspective
    Levina, Elena O.
    Khrenova, Maria G.
    Astakhov, Andrey A.
    Tsirelson, Vladimir G.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2022, 43 (15) : 1000 - 1010
  • [40] NMR and theoretical investigation of the keto-enol tautomerism in cyclohexane-1,3-diones
    Lacerda Junior, Valdemar
    Constantino, Mauricio G.
    da Silva, Gil Valdo J.
    Neto, Alvaro Cunha
    Tormena, Claudio F.
    JOURNAL OF MOLECULAR STRUCTURE, 2007, 828 (1-3) : 54 - 58
12345