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Gas-phase reactions of pd with acetone: A theoretical investigation using density functional theory

  • Structure of Matter and Quantum Chemistry
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Abstract

The gas-phase reaction of palladium atom with acetone is investigated using density functional theory. Geometries and energies of the reactants, intermediates, and products involved are calculated. Both ground and excited state potential energy surfaces are investigated in detail. The present results show that the title reaction start with the formation of an η2-CH3COCH3-metal complex, followed by C-O, C-H, and C-C activation. These reactions can lead to four different products (PdO + C3H6, PdCH2COCH3 + H, PdCH2 + CH3CHO, and PdCOCH2 + CH4). The present results may be helpful in understanding the mechanism of the title reaction and further experimental investigation of the reaction.

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Authors and Affiliations

  1. School of Pharmaceutical and Chemical Engineering, Taizhou University, Linhai, 317000, China

    Guo-Liang Dai & Chuan-Feng Wang

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  1. Guo-Liang Dai
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  2. Chuan-Feng Wang
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Correspondence to Guo-Liang Dai.

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Dai, GL., Wang, CF. Gas-phase reactions of pd with acetone: A theoretical investigation using density functional theory. Russ. J. Phys. Chem. 86, 1982–1990 (2012). https://doi.org/10.1134/S0036024412130092

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  • DOI: https://doi.org/10.1134/S0036024412130092

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