An Exploration of Mechanisms for the Transformation of 8-Oxoguanine to Guanidinohydantoin and Spiroiminodihydantoin by Density Functional Theory.

The potential energy surface for formation of 2-amino-5-hydroxy-7,9-dihydropurine-6,8-dione (5-OH-OG), guanidinohydantoin (Gh) and spiroiminodihydantoin (Sp) from 8-oxoguanine (8-oxoG) has been mapped out using B3LYP density functional theory, the aug-cc-pVTZ and 6-31+G(d,p) basis sets and the IEF-p...

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Publicado en:	Journal of the American Chemical Society Vol. 130; no. 15; pp. 5245 - 5257
Autores principales:	Munk, Barbara H., Burrows, Cynthia J., Schlegel, H. Bernhard
Formato:	Artículo
Publicado:	American Chemical Society 4/16/2008
Materias:	Density functionals Potential energy surfaces Cations Molecular orbitals Hydrogen-ion concentration Proton transfer reactions
Acceso en línea:	Ver este registro en EBSCOhost