Crystal structure and photochemistry of 5-azacytosine:
experimental and theoretical study
- Received: July, 24, 2021
- Revised: September, 24, 2021
- Accepted for publication: September, 26, 2021
- DOI 10.26902/JSC_id88688
- Views: 506
1 Department of Physical Chemistry, University of Plovdiv, Plovdiv, Bulgaria
2 Deptartment of Organic and Inorganic Chemistry, University of Food Technologies, Plovdiv, Bulgaria
The crystal structure of 5-azacytosine was proposed by the X-ray diffraction pattern of the compound and the performed Rietveld analysis. The crystal structure solutions were achieved with the simulated annealing procedure. The model molecule for the procedure was taken from the BLYP/aug-cc-pVDZ optimization of the N1(H) oxo-amino tautomer of the compound. The refined unit cell parameters are: a = 12.82916 Å, b = 9.47282 Å, c = 3.66363 Å, and space group P212121. The studied excited-state reaction paths of the H-detachment processes of two oxo-amino tautomers show a possibility for mutual phototransformation of the two oxo-amino tautomers: N1(H) and N5(H). The driven states of this photoreaction are the 1nσ* and 1πσ* excited states.
Keywords: conical intersections, crystal structure, excited states, Rietveld refinement, TD DFT calculations, UV spectra
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Импакт-фактор 2023 1.4 |
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Срок опубликования 4 мес |
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