Stabilization of an excess electron on uracil by water. Ab initio study

Literature Information

Publication Date 2004-03-16
DOI 10.1039/B316910C
Impact Factor 3.676
Authors

Claudio A. Morgado, K. Y. Pichugin, Ludwik Adamowicz


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Abstract

Experiments performed on the uracil anion in the gaseous phase indicated that in this system the excess electron is dipole-bound. The experiments, however, also indicated that water solvation changes the character of the anion from dipole-bound to covalent. In this work we have used ab initio theoretical calculations to investigate the stabilization effect that the attachment of one or two water molecules has on the electron attached to uracil. The calculations concern both dipole-bound and covalently-bound electrons and reveal rich configurational isomerism of the complex of the uracil anion with H2O molecules. The systems differ in terms of the structure of the solvation cluster formed around the excess electron.

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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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