Ab initio Study on Ionization Energies of 1-Methyl-hypoxanthine |
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| Authors: | Ke-dong Wang Da-peng Yang Yu-fang Liu |
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| Affiliation: | 1.College of Physics and information Engineering, Henan Normal University, Xinxiang 453007, China2.College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China |
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| 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. |
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| Keywords: | Tautomer Ionization energy Relative energy Photoelectron spectrum |
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