Methyl abstraction kinetics of CpFe(CO)2Me using the benzyl radical clock |
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Authors: | Thiam Seong Chong |
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Institution: | Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543, Singapore |
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Abstract: | The rate constant for the methyl abstraction reaction of CpFe(CO)2Me has been measured with the benzyl radical clock as (1.1 ± 0.2) × 105 M−1 s−1 at room temperature. Time-resolved Fourier-transform Infrared (FTIR) absorption spectroscopy pointed towards the formation of the CpFe(CO)2 radical upon benzyl abstraction. The main stable product has been established by a linear scan of the reaction mixture as Cp2Fe2(CO)4 produced by the dimerization of the CpFe(CO)2 radicals. The transition state structure for the abstraction process was also found at UB3LYP/6-311+G* level of theory to contain a planar CH3 group. |
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Keywords: | Methyl abstraction Radical clock IR spectroscopy |
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