Cover Feature: Deciphering Stereoselectivity in Hurd‐Claisen Rearrangements: A Comprehensive Study of Electrostatic Interactions from Shubin's Energy Decomposition Analysis (ChemPhysChem 19/2024)

The Cover Feature illustrates the Hurd–Claisen rearrangement involving nitrile‐containing compounds, highlighting the high stereoselectivity favoring the Z isomer (>99:1). Using Shubin Liu′s method, we revealed the significant role of electrostatic contributions in determining stereoselectivity,...

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Published inChemphyschem Vol. 25; no. 19
Main Authors Oliveira, Ana Gabriela Coelho, Barbosa, Mateus Rodrigues, Matias, Pedro Henrique Ferreira, Silva, Charlley Anchieta Lourenço, Machado, Daniel Francisco Scalabrini, Lira Machado, Ângelo Henrique, Benedito de Oliveira, Heibbe Cristhian
Format Journal Article
LanguageEnglish
Published 01.10.2024
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Summary:The Cover Feature illustrates the Hurd–Claisen rearrangement involving nitrile‐containing compounds, highlighting the high stereoselectivity favoring the Z isomer (>99:1). Using Shubin Liu′s method, we revealed the significant role of electrostatic contributions in determining stereoselectivity, contrasting with Basavaiah's model. The cover depicts this process, showing reagents following an industrial path with electrostatic forces guiding the transition states, while steric and quantum forces compete. More information can be found in the Research Article by Â. H. de Lira Machado, H. C. Benedito de Oliveira and co‐workers (DOI: 10.1002/cphc.202400565).
Bibliography:These authors contributed equally.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.202481903