Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones

Semi-empirical (AM1 and PM3) and DFT (B3LYP/6-31G(d)) calculations were employed to study the tautomeric equilibrium between the aminequinone A and hydroxylquinoneimine B forms of 4-(4-R-phenylamino)naphthalene-1,2-diones. Substituent effects on the tautomeric equilibrium as well as on geometric and...

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Veröffentlicht in:	Journal of molecular modeling 2010-05, Vol.16 (5), p.825-830
Hauptverfasser:	Fragoso, Thaís P., de Mesquita Carneiro, José Walkimar, Vargas, Maria D.
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Gases - chemistry Isomerism Models, Chemical Molecular Dynamics Simulation Molecular Medicine Naphthalenes - chemistry Original Paper Theoretical and Computational Chemistry Water - chemistry
Online-Zugang:	Volltext
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