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Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
[Image: see text] The deactivation mechanism after ultraviolet irradiation of 2-thiouracil has been investigated using nonadiabatic dynamics simulations at the MS-CASPT2 level of theory. It is found that after excitation the S(2) quickly relaxes to S(1), and from there intersystem crossing takes pla...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4893732/ https://www.ncbi.nlm.nih.gov/pubmed/27167106 http://dx.doi.org/10.1021/acs.jpclett.6b00616 |