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Issue 30, 2015
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Theoretical study on catalyzed selective photoreduction mechanism for 4-bromobenzaldehyde in two different solvents

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Abstract

The density functional theory (M06-2X) method has been employed to investigate the selective photoreduction mechanism in ethanol and acetonitrile solvents for 4-bromobenzaldehyde (4-BBA) reduced by photoelectrons, which are produced by illumination of TiO2. The solvent effects of ethanol and acetonitrile are considered by the SMD solvent model. The computational results show that the reaction is selective in different solvents. In ethanol solvent, the carbonyl reduction process is favored both in thermodynamics and kinetics, and 4-BBA could be reduced to the product, 4-bromobenzyl alcohol. However, owing to it not being a good proton donor solvent, the debromination reduction process in acetonitrile is favored. These results are consistent with the experimental observations.

Graphical abstract: Theoretical study on catalyzed selective photoreduction mechanism for 4-bromobenzaldehyde in two different solvents

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Publication details

The article was received on 13 Jun 2015, accepted on 01 Jul 2015 and first published on 01 Jul 2015


Article type: Paper
DOI: 10.1039/C5CP03422A
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Phys. Chem. Chem. Phys., 2015,17, 19997-20005

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    Theoretical study on catalyzed selective photoreduction mechanism for 4-bromobenzaldehyde in two different solvents

    X. Huang, L. Peng, F. L. Gu and R. Zhang, Phys. Chem. Chem. Phys., 2015, 17, 19997
    DOI: 10.1039/C5CP03422A

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