Dissecting the cation–cation interaction between two uranyl units

Literature Information

Publication Date 2016-06-10
DOI 10.1039/C6CP03542F
Impact Factor 3.676
Authors

Paweł Tecmer, Sung W. Hong, Katharina Boguslawski


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Abstract

We present a state-of-the-art computational study of the uranyl(VI) and uranyl(V) cation–cation interactions (dications) in aqueous solution. Reliable electronic structures of two interacting uranyl(VI) and uranyl(V) subunits as well as those of the uranyl(VI) and uranyl(V) clusters are presented for the first time. Our theoretical study elucidates the impact of cation–cation interactions on changes in the molecular structure as well as changes in vibrational and UV-Vis spectra of the bare uranyl(VI) and uranyl(V) moieties for different total spin-states and total charges of the dications.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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