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On the Origin of the Ultrafast Internal Conversion of Electronically Excited Pyrimidine Bases
Abstract
The ultrafast radiationless decay of photoexcited uracil and cytosine has been investigated by ab initio quantum chemical methods based on CIS and CR-EOM-CCSD(T) electronic energy calculations at optimized CIS geometries. The calculated potential energy profiles indicate that the S(1) --> S(0) internal conversion of the pyrimidine bases occurs through a barrierless state switch from the initially excited (1)pipi state to the out-of-plane deformed excited state of biradical character, which intersects the ground state at a lower energy. This three-state nonradiative decay mechanism predicts that replacement of the C5 hydrogen by fluorine introduces an energy barrier for the initial state switch, whereas replacement of the C6 hydrogen by fluorine does not. These predictions are borne out by the very different fluorescence yields of 5-fluorinated bases relative to the corresponding 6-fluorinated bases. It is concluded from these results that the origin of the ultrafast radiationless decay is the same for the two pyrimidine bases.
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Citations
Cited by
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Are the five natural DNA/RNA base monomers a good choice from natural selection?
Serrano-Andrés, L., & Merchán, M. (2009) · Journal of Photochemistry and Photobiology C: Photochemistry Reviews · doi:10.1016/j.jphotochemrev.2008.12.001 · Cited by 305
Unified Model for the Ultrafast Decay of Pyrimidine Nucleobases
Merchán, M., González-Luque, R., Climent, T., Serrano-Andrés, L., Rodríguez, E., Reguero, M., & Peláez, D. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp066874a · Cited by 263
Molecular Basis of DNA Photodimerization: Intrinsic Production of Cyclobutane Cytosine Dimers
Roca-Sanjuán, D., Olaso-González, G., González-Ramírez, I., Serrano-Andrés, L., & Merchán, M. (2008) · Journal of the American Chemical Society · doi:10.1021/ja803068n · Cited by 115
Metadata
- Authors
- Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., & Lim, E. C.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-09-29
- Volume
- 109
- Issue
- 42
- Pages
- 9384-9387
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1964097191
- Cited by
- 180
- References
- 0
- FWCI
- 12.91
- Type
- journal article
- Language
- en
- Open access
- closed
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- Zgierski, M. Z., Patchkovskii, S., Fujiwara, T., & Lim, E. C. (2005). On the Origin of the Ultrafast Internal Conversion of Electronically Excited Pyrimidine Bases. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp054158n
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