Theoretical study of the reaction of Sc with SCO in gas phase |
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Authors: | Guo-Liang Dai Kang-Nian Fan |
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Institution: | aShanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, People’s Republic of China |
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Abstract: | In order to elucidate the mechanism of reaction M+ + SCO, both triplet and singlet potential energy surfaces (PESs) for the reaction of Sc+ + SCO have been theoretically investigated using the DFT (B3LYP/6-311+G*) level of theory. The geometries for reactants, intermediates, transition states and products were completely optimized. All the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate calculations. The involving potential energy curve-crossing dramatically affects reaction mechanism, reaction rate has been discussed, and the crossing points (CPs) have been localized by the approach suggested by Yoshizawa et al. The present results show that the reaction mechanism are insertion–elimination mechanism both along the C–S and C–O bond activation branches, but the C–S bond activation is much more favorable in energy than the C–O bond activation. All theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction. |
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Keywords: | DFT theory Potential energy surface Transition-metal SCO |
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