Royal Society of Chemistry, Physical Chemistry Chemical Physics, 15(17), p. 9771-9779
DOI: 10.1039/c4cp03819c
Full text: Unavailable
The mechanism of carbocationic triple shift rearrangement is analyzed within the conceptual framework of the reaction force. All 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 (REF) that together with NBO Wiberg bond order produces a complete picture of the reaction mechanism in terms of chemical events that drive the reaction during the different stages of the process.