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

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2024-10-02 DOI:10.1002/cphc.202481903

Ana Gabriela Coelho Oliveira, Mateus Rodrigues Barbosa, Pedro Henrique Ferreira Matias, Charlley Anchieta Lourenço Silva, Dr. Daniel Francisco Scalabrini Machado, Dr. Ângelo Henrique de Lira Machado, Dr. Heibbe Cristhian Benedito de Oliveira

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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).

Abstract Image

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封面专题：解密赫德-克莱森重排中的立体选择性：从舒宾能量分解分析看静电相互作用的综合研究（ChemPhysChem 19/2024）

封面特写展示了涉及含腈化合物的赫德-克莱森重排，突出了有利于 Z 异构体的高立体选择性（99:1）。利用刘树斌的方法，我们揭示了静电贡献在决定立体选择性中的重要作用，这与 Basavaiah 的模型形成了鲜明对比。封面描绘了这一过程，显示试剂在静电力的引导下沿着工业路径进入过渡态，而立体力和量子力则起着竞争作用。更多信息，请参阅 Â.H. de Lira Machado 的研究文章。H. de Lira Machado、H. C.Benedito de Oliveira 及其合作者的研究文章中（DOI: 10.1002/cphc.202400565）。

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.