Ke-dong Wang, Da-peng Yang, Yu-fang Liu. Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 540-544. doi: 10.1088/1674-0068/25/05/540-544
Citation: Ke-dong Wang, Da-peng Yang, Yu-fang Liu. Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 540-544. doi: 10.1088/1674-0068/25/05/540-544

Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine

doi: 10.1088/1674-0068/25/05/540-544
Funds:  This work was supported by the Youth Foundation of Henan Normal University (No.2011QK05).
  • Received Date: 2012-03-21
  • Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc-pVDZ level. Two tautomers N7H 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.
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Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine

doi: 10.1088/1674-0068/25/05/540-544
Funds:  This work was supported by the Youth Foundation of Henan Normal University (No.2011QK05).

Abstract: Six low-lying tautomers of 1-methyl-hypoxanthine have been studied at the B3LYP/aug-cc-pVDZ level. Two tautomers N7H 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.

Ke-dong Wang, Da-peng Yang, Yu-fang Liu. Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 540-544. doi: 10.1088/1674-0068/25/05/540-544
Citation: Ke-dong Wang, Da-peng Yang, Yu-fang Liu. Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine[J]. Chinese Journal of Chemical Physics , 2012, 25(5): 540-544. doi: 10.1088/1674-0068/25/05/540-544

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