Electronic and EPR spectra of the species involved in [W10O32]4− photocatalysis. A relativistic DFT investigation
Literature Information
Davide Ravelli, Daniele Dondi, Maurizio Fagnoni, Angelo Albini, Alessandro Bagno
The decatungstate anion [W10O32]4− is widely used as a photocatalyst in different transformations, during which it undergoes one-electron reduction to [W10O32]5−, possibly protonated; the bi-reduced species [W10O32]6− is obtained by ensuing disproportionation. Relativistic DFT calculations were used to predict the UV-VIS spectra and EPR parameters of all such species.
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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.











![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)
![2-[({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)methyl]isonicotinic acid structure 2-[({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)methyl]isonicotinic acid structure](https://static.chemtradehub.com/structs/473/473924-63-9-973b.webp)

