Uracil anion radical in aqueous solution: thermodynamics versusspectroscopy

Literature Information

Publication Date 2010-07-08
DOI 10.1039/C003005H
Impact Factor 3.676
Authors

Giuseppe Brancato, Nadia Rega


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Abstract

ESR experimental data combined with quantum mechanical calculations and first-principle molecular dynamics simulations have allowed the unequivocal identification and characterization of the canonical form of the uracil anion radical as the prevalent tautomer in aqueous solution, contrary to both gas-phase results and recently reported results in solution based on thermodynamic analyses. The present study confirms the effectiveness of spectroscopic/theoretical investigations of short lived molecular species in different environments.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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