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Angew Chem Int Ed Engl. 2019 Jan 28;58(5):1320-1323. doi: 10.1002/anie.201809961. Epub 2018 Dec 20.

Isomerism in Titanium-Oxo Clusters: Molecular Anatase Model with Atomic Structure and Improved Photocatalytic Activity.

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State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002, Fuzhou, P. R. China.
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, P. R. China.


Phase isomerism is a common and important phenomenon in inorganic materials, but the molecular isomerism of their nanocluster models is still rare. In this work, we report the first pair of isomeric titanium-oxo clusters. Through combining pentagonal {Ti(Ti5 )} building units in corner-sharing or edge-sharing forms, the two obtained Ti20 -oxo clusters take vertical and horizontal core configurations, respectively, which are both functionalized by the same organic ligands. More interestingly, the vertical type Ti20 -oxo core contains an identical {Ti8 O14 } moiety as anatase, making it the first molecular model of anatase TiO2 . As a result, the vertical type cluster exhibits better photocatalytic H2 evolution activity, higher photocurrent response and faster charge transfer to external acceptors than its horizontal isomer. Thus, this work provides a cluster isomer method to understand the structure-property relationship of import titanium oxide materials.


cluster compounds; isomerism; photocatalysis; structure-activity relationships; titanium


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