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, 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).

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Journal
ChemPhysChem
Published
2024-10-01
DOI
https://doi.org/10.1002/cphc.202481903
Primary Topic
Chemical synthesis and alkaloids
Type
article
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0.00
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article

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

Daniel F. S. Machado, Mateus Rodrigues Barbosa, Charlley Anchieta Lourenço Silva, Heibbe C. B. de Oliveira et al.
ChemPhysChem
Chemical synthesis and alkaloids
article

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

Daniel F. S. Machado, Mateus Rodrigues Barbosa, Charlley Anchieta Lourenço Silva, Heibbe C. B. de Oliveira, Angelo H. L. Machado, Ana Gabriela Coelho Oliveira, Pedro Henrique Ferreira Matias
article en

Abstract

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).

ChemPhysChemVol. 25(19)
Universidade de Brasília (BR), Universidade Federal de Goiás (BR)
Affordable and clean energy
Openalex Percentile: Top 82%
Chemical synthesis and alkaloids
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