Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc- pVDZ level. Two tautomers NTH and N9H with the comparable energies are far more stable than the others. The vertical ionization e...Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc- pVDZ level. Two tautomers NTH and N9H with the comparable energies are far more stable than the others. The vertical ionization energies of the tautomers calculated with ab initio electron propagator theory in the P3/aug-cc-pVDZ approximation are in agreement with the experimental data from photoelectron spectroscopy. According to the calculated relative energies and the comparison between the simulated and the experimental photoelectron spectra, it demonstrates that there are at least two tautomers of 1-methyl-hypoxanthine in the gas-phase experiments.展开更多
文摘Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc- pVDZ level. Two tautomers NTH and N9H with the comparable energies are far more stable than the others. The vertical ionization energies of the tautomers calculated with ab initio electron propagator theory in the P3/aug-cc-pVDZ approximation are in agreement with the experimental data from photoelectron spectroscopy. According to the calculated relative energies and the comparison between the simulated and the experimental photoelectron spectra, it demonstrates that there are at least two tautomers of 1-methyl-hypoxanthine in the gas-phase experiments.
