科研之友
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摘要
Semiempirical quantum chemistry method AM1, Hartree-Fock method at 3-21G* basis set level and density functional method at B3LYP/6-31G(d) basis set level were employed to study the total 35 tautomers with planar conformational isomer of molecule uric acid. The calculated results show that the tricarbonyl tautomer is the most stable and the trihydroxy tautomer is the most unstable of all 35 tautomers, which is in agreement with the experiment. The bond lengths and bond population analysis are presented in this paper. The average C-N bond lengths became shorter when the amount of hydroxy groups in tautomers increased and the average C-C bond lengths had no remarkable chang in all tautomers.
