Theoretical analysis of the oxocarbons: The role played by the solvent and counter-ions in the electronic spectrum of the deltate ion
Literature Information
Willian R. Rocha, Wagner B. De Almeida, Hélio F. Dos Santos
The structure and spectroscopic properties of the deltate anion are calculated in the gas phase using ab initio quantum chemical methods and in aqueous solution through a sequential Monte Carlo-quantum mechanical procedure. The effects of the solvent and counter-ions on the electronic spectrum are analyzed, showing that both should be included in the calculation in order to reproduce the observed UV spectrum. For the smallest cyclic oxocarbon, the deltate anion, the calculated electronic transitions were 254 and 246 nm considering the [Li2(C3O3)(H2O)20] species. This is in accordance with the expected behavior for the oxocarbon series, predicting absorption bands close to 200 nm for the deltate anion.
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Physical Chemistry Chemical Physics

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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