ArticleChemistry (Weinheim an der Bergstrasse, Germany)2021
How Oriented External Electric Fields Modulate Reactivity.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- PyOrbb-Automated Analyses of Orbital-Interaction Mechanisms.Journal of computational chemistry · 2026Article
- Towards next generation enzyme mimics through local electric field control in organic cage catalysts.Chemical science · 2026Article
- Ethyl substitution enhances field-induced polarization in selenols and lowers the C-Se bond dissociation threshold.Journal of molecular modeling · 2026Article
- Electric-Field Catalysis of Diels-Alder Reactions.ACS central science · 2026Article
- Electric Fields Have Potential to Accelerate MOF Synthesis.ACS central science · 2026Article
- User-Defined Electrostatic Potentials in DFT Supercell Calculations: Implementation and Application to Electrified Interfaces.Journal of chemical theory and computation · 2026Article
- What Can be Learned From the Electrostatic Environments Within Nitrogenase Enzymes?Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- A workflow for modeling radiolysis in chemically, physically, and geometrically complex scenarios.iScience · 2025Article
- Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.Molecules (Basel, Switzerland) · 2024Article
- An Active Site Tyr Residue Guides the Regioselectivity of Lysine Hydroxylation by Nonheme Iron Lysine-4-hydroxylase Enzymes through Proton-Coupled Electron Transfer.Journal of the American Chemical Society · 2024Article
- Tuning Electrode Reactivity through Organometallic Complexes.ACS applied materials & interfaces · 2023Review
- How Bases Catalyze Diels-Alder Reactions.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- Harnessing Greenhouse Gases Absorption by Doped Fullerenes with Externally Oriented Electric Field.Molecules (Basel, Switzerland) · 2022Article
- Green Catalytic Method for Hydrothiolation of Allylamines: An External Electric Field.ACS omega · 2022Article
- Electrostatic Perturbations in the Substrate-Binding Pocket of Taurine/α-Ketoglutarate Dioxygenase Determine its Selectivity.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Oriented External Electric Fields Regurating the Reaction Mechanism of CHFrontiers in chemistry · 2022Article
- Switch From Pauli-Lowering to LUMO-Lowering Catalysis in Brønsted Acid-Catalyzed Aza-Diels-Alder Reactions.ChemistryOpen · 2021Article
- Chemical reactivity from an activation strain perspective.Chemical communications (Cambridge, England) · 2021Review
- How Oriented External Electric Fields Modulate Reactivity.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Switch chemistry at cryogenic conditions: quantum tunnelling under electric fields.Chemical science · 2020Article
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Authors and funding
4 authors.
Funding
Abstract
A judiciously oriented external electric field (OEEF) can catalyze a wide range of reactions and can even induce endo/exo stereoselectivity of cycloaddition reactions. The Diels-Alder reaction between cyclopentadiene and maleic anhydride is studied by using quantitative activation strain and Kohn-Sham molecular orbital theory to pinpoint the origin of these catalytic and stereoselective effects. Our quantitative model reveals that an OEEF along the reaction axis induces an enhanced electrostatic and orbital interaction between the reactants, which in turn lowers the reaction barrier. The stronger electrostatic interaction originates from an increased electron density difference between the reactants at the reactive center, and the enhanced orbital interaction arises from the promoted normal electron demand donor-acceptor interaction driven by the OEEF. An OEEF perpendicular to the plane of the reaction axis solely stabilizes the exo pathway of this reaction, whereas the endo pathway remains unaltered and efficiently steers the endo/exo stereoselectivity. The influence of the OEEF on the inverse electron demand Diels-Alder reaction is also investigated; unexpectedly, it inhibits the reaction, as the electric field now suppresses the critical inverse electron demand donor-acceptor interaction.
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