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• W1800897385 abstract "The splitting of water into H˙ and OH˙ radicals by sensitisation of a redox-active chromophore with sunlight may eventually become a viable way of producing unlimited, clean and sustainable energy. In this work, we explore the possibility of photo-oxidation of water via sensitisation of benzoquinone with ultraviolet (UV) light in the hydrogen-bonded complex of benzoquinone with a single water molecule. Using state-of-the-art quantum chemical calculations, the mechanisms of electron/proton transfer reactions between photoexcited benzoquinone and water are characterised. In the benzoquinone-H2O complex, photoexcitation of the chromophore leads to the population of locally excited ππ* and nπ* singlet states, which are coupled to hitherto unknown charge-transfer states. In the latter, an electron is transferred from the oxygen atom of the water molecule to the lowest π* orbital of benzoquinone. These charge-separated states drive the transfer of a proton from the water molecule to the carbonyl acceptor site, yielding the semiquinone-OH˙ biradical. Upon absorption of a second UV photon, the semiquinone radical may undergo O-H bond fission, which generates an H˙ radical and restores the benzoquinone photocatalyst. Our computational results shed light on long-standing questions regarding the nature of the photoreactive electronic states in the aqueous photochemistry of benzoquinone." @default.
• W1800897385 created "2016-06-24" @default.
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• W1800897385 date "2015-01-01" @default.
• W1800897385 modified "2023-09-23" @default.
• W1800897385 title "Photoinduced water splitting via benzoquinone and semiquinone sensitisation" @default.
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• W1800897385 doi "https://doi.org/10.1039/c5cp03831f" @default.
• W1800897385 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26488227" @default.
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