Photophysical pathways of cytosine in aqueous solution
Literature Information
Kurt A. Kistler, Spiridoula Matsika
The effects of aqueous solvation on the photophysical pathways involving the S1 excited state in cytosine have been studied with a mean-field QM/MM approach. Two main pathways with small barriers were found previously in isolated cytosine, using multireference configuration interaction (MRCI) methods, that facilitate radiationless decay to the ground state. These pathways are examined in solvated cytosine using a mean-field QM/MM combined with MRCI, and it is found that barriers in each direction increase moderately. The barriers in the presence of the solvent are 0.23 eV and 0.31 eV for the two different pathways compared to 0.15 eV and 0.14 eV in the gas phase, indicating that the aqueous environment does not make one of the two directions much more preferable.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


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