Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory
نویسندگان
چکیده
منابع مشابه
Natural Polyprenylated Benzophenones: Keto-Enol Tautomerism and Stereochemistry
O estudo do tautomerismo ceto-enólico e da estereoquímica de uma benzofenona natural com propriedades inibitórias sobre HIV, denominada (1R,5R,7R,8S)-(+)-3-(10-(3,4diidroxifenil)-10-hidroximetileno)-8-metil-1,5,7-tris(3-metil-2-butenil)-8-(4-metil-3-pentenil)biciclo[3.3.1]nonano-2,4,9-triona (a), a qual foi isolada das sementes de Garcinia brasiliensis, é apresentado. A estrutura cristalina de ...
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Ultraviolet and infrared absorption spectroscopy, in aqueous and non-aqueous media, have been employed to study the tautomerism of 9-substituted isoguanines, including the nucleoside isoguanosine. With the aid of a series of model compounds, it was shown that 9-substituted isoguanines, and isoguanosine, in aqueous medium are predominantly in the form N (1) H, 2-keto-6-amino. In dioxane solution...
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Using Hartree–Fock (HF) and ِِDensity Functional Theory (DFT) calculations the thermodynamic properties such as thermal energy , , thermal enthalpy , , thermal entropy , , thermal Gibbs free energy , , heat capacity ,Cv, and molecular structures of several species involving in keto↔enol tautomerism related to acetaldehyde (A), 5,5-dimethyl-1,3-cyclohexanedione (dimedone) and acetylacetone (AA) h...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2017
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-017-3251-x