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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 15(17), p. 9771-9779

DOI: 10.1039/c4cp03819c

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A detailed analysis of the mechanism of a carbocationic triple shift rearrangement

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.