科研之友
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摘要
The mechanism of a carbocationic triple shift rearrangement is analyzed within the conceptual framework of the reaction force. All the systems were characterized computationally using DFT through B3LYP/6-31+G(d, p) methodology. A complete description of the electronic activity taking place during the reaction emerged through the use of the reaction electronic flux that, together with an NBO Wiberg bond order, produces a detailed picture of the reaction mechanism in terms of chemical events that drive the reaction during the different stages of the process. It is found that a carbocation triple shift occurs asynchronously although in a concerted way.
- 出版日期2015
