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Radiationless Decay of Excited States of Uracil through Conical Intersections
Abstract
The electronically excited singlet states of uracil have been studied theoretically using ab initio multireference configuration interaction methods focusing on the mechanism for radiationless decay back to the ground state. The first excited state with a significant oscillator strength is calculated to be the S 2 state, corresponding to an excitation π → π*, while a dark state, S 1 ( n O → π*), exists below S 2 . Conical intersections have been located between the S 2 and S 1 states 0.9 eV below the vertical excitation to S 2 and between the S 1 and the ground state, ca. 1.8 eV below the vertical excitation energy to S 2 . These conical intersections are connected with each other and the Franck Condon region by pathways that exhibit no barriers and provide for a nonradiative decay to the ground state.
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Citations
Cites
Intrinsic Lifetimes of the Excited State of DNA and RNA Bases
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., & Kim, S. K. (2002) · Journal of the American Chemical Society · doi:10.1021/ja027627x · Cited by 375
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Middleton, C. T., de La Harpe, K., Su, C., Law, Y. K., Crespo-Hernández, C. E., & Kohler, B. (2009) · Annual Review of Physical Chemistry · doi:10.1146/annurev.physchem.59.032607.093719 · Cited by 827
Improta, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
Barbatti, M., Aquino, A. J. A., Szymczak, J. J., Nachtigallová, D., Hobza, P., & Lischka, H. (2010) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1014982107 · Cited by 444
Perun, S., Sobolewski, A. L., & Domcke, W. (2005) · Journal of the American Chemical Society · doi:10.1021/ja044321c · Cited by 324
Nonadiabatic Events and Conical Intersections
Matsika, S., & Krause, P. (2011) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103450 · Cited by 309
Self-citationHare, P. M., Crespo-Hernández, C. E., & Kohler, B. (2007) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0608055104 · Cited by 314
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
Adenine and 2-aminopurine: Paradigms of modern theoretical photochemistry
Serrano-Andrés, L., Merchán, M., & Borin, A. C. (2006) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0602991103 · Cited by 291
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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
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Gustavsson, T., Improta, R., & Markovitsi, D. (2010) · The Journal of Physical Chemistry Letters · doi:10.1021/jz1004973 · Cited by 202
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
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
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Blancafort, L., & Migani, A. (2007) · Journal of the American Chemical Society · doi:10.1021/ja074734o · Cited by 94
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Metadata
- Authors
- Matsika, S.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2004-08-19
- Volume
- 108
- Issue
- 37
- Pages
- 7584-7590
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2067934335
- Cited by
- 292
- References
- 1
- FWCI
- 11.47
- Type
- journal article
- Language
- en
- Open access
- closed
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