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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics

IF: 2.89
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Theoretical study on catalyzed selective photoreduction mechanism for 4-bromobenzaldehyde in two different solvents

Published:1 July 2015 DOI: 10.1039/C5CP03422A PMID: 26171730
Xiao Huang, Liang Peng, Feng Long Gu and Ruiqin Zhang

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.

Substances (5)

Related products
Procduct Name CAS Molecular Formula Supplier Price
Acetonitrile 75-05-8 C2H3N 1026 suppliers $61180.00
4-Bromobenzaldehyde 1122-91-4 C7H5BrO 820 suppliers $9.00-$810.65
Ethanol 64-17-5 C2H6O 809 suppliers $10.00-$17310.00
TITANIUM DIOXIDE 1317-70-0 O2Ti 677 suppliers $41.60-$1060.00
4-Bromobenzyl alcohol 873-75-6 C7H7BrO 364 suppliers $6.00-$4321.92

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