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

Literature Information

Publication Date 2015-07-01
DOI 10.1039/C5CP03422A
Impact Factor 3.676
Authors

Xiao Huang, Liang Peng, Feng Long Gu, Ruiqin Zhang


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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