Effect of Sr2+association on the tautomerization processes of uracil and its dithio- and diseleno-derivatives

• DOI: 10.1039/c0ob00292e
• Publication Date: 2010-11-10T12:11:56Z
• Authors: Ane Eizaguirre; Otilia Mó; Manuel Yáñez; Russell J. Boyd
• Keywords: Uracil

The structures and relative stabilities of the complexes formed by uracil its thio- seleno-derivatives with Sr(2+) cation, in gas phase, have been analyzed means G96LYP density functional theory (DFT) calculations. attachment cation to heteroatom at position 4 is preferred systematically. Although enolic forms derivatives should not be observed corresponding are most stable. enhanced stability these tautomers two-fold, on one hand interacts two basic sites simultaneously, other an aromatization six-membered ring takes place upon association. also has a clear catalytic effect tautomerization processes involving derivatives. This increases when oxygen replaced sulfur or selenium. binding energy bigger than barriers connecting dioxo tautomers. Consequently, associated Sr(2+), all energetically accessible phase.