Mechanism of the keto-enol tautomerism in radical cations and gas-phase closed-shell systems
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چکیده
منابع مشابه
Thermodynamic Study and Total Energy Calculation for three systems of Enol↔Keto Tautomerism
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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We theoretically investigate the mechanism of tautomerism in the gas-phase acetylacetone molecule. The minimum energy path between the enolone and diketo forms has been computed using the Nudged-Elastic Band (NEB) method within the density-functional theory (DFT) using the projector augmented-wave method and generalized gradient approximation in Perdew-Wang (PW91) parametrization. The lowest tr...
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(a) Draw the bi-molecular complex (see Figure 2 in the paper) using Avogadro. (b) Optimize the structure at B3LYP/6-31G** level of theory. (c) Prepare an input file for a relaxed scan (same level of theory) of the proton transfer using the modredundant option (check the manual page for opt ). Please include the option maxcyc=8 regarding the optimization. (Hint: which geometrical parameter do yo...
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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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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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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 1979
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja00518a032