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).
Authors
- Daniel F. S. Machado (ORCID: https://orcid.org/0000-0001-9690-6090)
- Mateus Rodrigues Barbosa (ORCID: https://orcid.org/0000-0002-6516-0983)
- Charlley Anchieta Lourenço Silva
- Heibbe C. B. de Oliveira (ORCID: https://orcid.org/0000-0002-6937-9982)
- Angelo H. L. Machado (ORCID: https://orcid.org/0000-0003-4284-9929)
- Ana Gabriela Coelho Oliveira (ORCID: https://orcid.org/0000-0002-1340-4499)
- Pedro Henrique Ferreira Matias (ORCID: https://orcid.org/0009-0000-0612-3018)
Institutions
- Universidade de Brasília (BR)
- Universidade Federal de Goiás (BR)
Publication Details
- Journal
- ChemPhysChem
- Published
- 2024-10-01
- DOI
- https://doi.org/10.1002/cphc.202481903
- Primary Topic
- Chemical synthesis and alkaloids
- Type
- article
- Field-Weighted Citation Impact
- 0.00