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A Computational Study of the Mechanism for the Transmetalation of 2-Trimethylstannylbuta-1,3-diene with SnCl4

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journal contribution
posted on 07.03.2003, 00:00 by Kailai Xu, Daiqian Xie
Electronic structure calculations were performed at the B3LYP/6-31G** level to identify the stationary structures on the potential energy surfaces for the transmetalation of 2-trimethylstannylbuta-1,3-diene with SnCl4. The reaction pathways were characterized by locating the transition states on the intrinsic reaction coordinate. The calculations showed that the reaction between the reactant and SnCl4, which generates 1-trichlorostannylbuta-2,3-diene via transmetalation, has a low energy barrier of 78.1 kJ·mol-1. The following isomerization process is the rate-controlling step. It turned out that the isomerization process from 1-trichlorostannylbuta-2,3-diene to 2-trichloro-stannylbuta-1,3-diene via transmetalation with SnCl4 is more energetically favorable than other possible isomerization processes.