Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7810910 | Journal of Molecular Structure | 2013 | 14 Pages |
Abstract
Five tautomers of the nucleoside inosine were determined and optimized at the MP2 and B3LYP levels of theory. Several correlations were identified. A comprehensive conformational analysis was carried out on the most stable tautomer N1, and the whole conformational parameters (Ï, β, γ, δ, ε, εâ², P, νmax) were studied as well as the NBO Natural atomic charges. The calculations were carried out with full relaxation of all geometrical parameters. The search located at least 69 stable structures, 3 of which are within a 1 kcal/mol electronic energy range of the global minimum, and 4 conformers are within a 1 kcal/mol Gibbs energy range. A lower reactivity in inosine than in the natural nucleoside guanosine appears in the N1 and N3 nitrogen atoms. The solid state was simulated through a pentamer form and the structural parameters were compared with the X-ray crystal data available. Several general conclusions were emphasized.
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Authors
M.C. Alvarez-Ros, M. Alcolea Palafox,