Theoretical Insight into the Performance of MnII/III-Monosubstituted Heteropolytungstates as Water Oxidation Catalysts

Polypyridyl ruthenium(II) complexes have been widely researched as promising functional molecules. We have found unique photoisomerization reactions of polypyridyl ruthenium(II) aquo complexes. Recently we have attempted to provide insight into the mechanism of the photoisomerization of the complexes and distinguish between the distal−/proximal-isomers in their physicochemical properties and functions. Moreover, polypyridyl ruthenium(II) aquo complexes have been intensively studied as active water oxidation catalysts (WOCs) which are indispensable for artificial photosynthesis. The catalytic aspect and mechanism of water oxidation by the distal-/proximal-isomers of polypyridyl ruthenium(II) aquo complexes have been investigated to provide the guided thought to develop more efficient molecular catalysts for water oxidation. The recent progress on the photoisomerization and water oxidation of polypyridyl ruthenium(II) aquo complexes in our group are reviewed to understand the properties and functions of ruthenium complexes.

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Theoretical insight into the roles of cocatalysts in the Ni–NiO/β-Ga2O3 photocatalyst for overall water splitting

Journal of Materials Chemistry A ◽

10.1039/c5ta02193f ◽

2015 ◽

Vol 3 (19) ◽

pp. 10309-10319 ◽

Cited By ~ 17

Author(s):

Taifeng Liu ◽

Ionut Tranca ◽

Jingxiu Yang ◽

Xin Zhou ◽

Can Li

Keyword(s):

Water Splitting ◽

Water Oxidation ◽

Oxidation Reactions ◽

Proton Reduction ◽

Surface Sites ◽

Overall Water Splitting ◽

Theoretical Insight ◽

Insight Into

Nin and (NiO)n clusters located on different β-Ga2O3(100) surface sites participate in photocatalytic proton reduction and water oxidation reactions, respectively.

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Theoretical insight into the CdS/FAPbI3 heterostructure: a promising visible-light absorber

New Journal of Chemistry ◽

10.1039/d0nj04827e ◽

2021 ◽

Author(s):

Junli Chang ◽

Liping Jiang ◽

Guangzhao Wang ◽

Yuhong Huang ◽

Hong Chen

Keyword(s):

Optical Absorption ◽

Visible Light ◽

Visible Light Range ◽

Light Absorber ◽

Absorption Performance ◽

Theoretical Insight ◽

Insight Into

The optical absorption performance of the perovskite FAPbI3 in the visible-light range is significantly improved by constructing a CdS/FAPbI3 heterostructure.

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Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

Organics ◽

10.3390/org2010004 ◽

2021 ◽

Vol 2 (1) ◽

pp. 38-49

Author(s):

Lakhdar Benhamed ◽

Sidi Mohamed Mekelleche ◽

Wafaa Benchouk

Keyword(s):

Lewis Acids ◽

Major Product ◽

Diels Alder ◽

Unsaturated Ketone ◽

Unsaturated Aldehydes ◽

Aldehydes And Ketones ◽

Theoretical Insight ◽

Insight Into ◽

Good Agreement

Experimentally, a reversal of chemoselectivity has been observed in catalyzed Diels–Alder reactions of α,β-unsaturated aldehydes (e.g., (2E)-but-2-enal) and ketones (e.g., 2-hexen-4-one) with cyclopentadiene. Indeed, using the triflimidic Brønsted acid Tf2NH as catalyst, the reaction gave a Diels–Alder adduct derived from α,β-unsaturated ketone as a major product. On the other hand, the use of tris(pentafluorophenyl)borane B(C6F5)3 bulky Lewis acid as catalyst gave mainly the cycloadduct of α,β-unsaturated aldehyde as a major product. Our aim in the present work is to put in evidence the role of the catalyst in the reversal of the chemoselectivity of the catalyzed Diels–Alder reactions of (2E)-but-2-enal and 2-Hexen-4-one with cyclopentadiene. The calculations were performed at the ωB97XD/6-311G(d,p) level of theory and the solvent effects of dichloromethane were taken into account using the PCM solvation model. The obtained results are in good agreement with experimental outcomes.

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