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Published June 1, 2018 | Supplemental Material
Journal Article Open

Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement

Abstract

The reaction electronic flux (REF) offers a powerful tool in the analysis of reaction mechanisms. Noteworthy, the relationship between aromaticity and REF can eventually reveal subtle electronic events associated with reactivity in aromatic systems. In this work, this relationship was studied for the triplet Zimmerman di-π-methane rearrangement. The aromaticity loss and gain taking place during the reaction is well acquainted by the REF, thus shedding light on the electronic nature of reactions involving dibenzobarrelenes.

Additional Information

© 2018 American Chemical Society. Received: February 23, 2018; Published: February 27, 2018; Publication Date (Web): February 27, 2018. The authors acknowledge the FONDECYT Grants No. 1140341, No. 1140343, and No. 1170837. N.V.-E. acknowledges the Ph.D. fellowship from CONICYT. We are indebted to Prof. Dr. Rainer Herges for kindly providing us a copy of the ACID software package. The authors declare no competing financial interest.

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August 19, 2023
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