ArticleMonatshefte fur chemie2018
A computational model to predict the Diels-Alder reactivity of aryl/alkyl-substituted tetrazines.
Article in Monatshefte fur chemie, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- strainedSMILES2xyz: a workflow for reliable 3D structures of strained molecules from SMILES.Journal of cheminformatics · 2026Article
- Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids-An Overview.Molecules (Basel, Switzerland) · 2024Review
- Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions.Topics in current chemistry (Cham) · 2024Review
- Orthogonal Inverse-Electron-Demand Cycloaddition Reactions Controlled by Frontier Molecular Orbital Interactions.Organic letters · 2023Article
- Substituent Effects in Bioorthogonal Diels-Alder Reactions of 1,2,4,5-Tetrazines.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- Mechanistic Insights into the Reaction of Amidines with 1,2,3-Triazines and 1,2,3,5-Tetrazines.Journal of the American Chemical Society · 2022Article
- Recent Advances in the Development of Tetrazine Ligation Tools for Pretargeted Nuclear Imaging.Pharmaceuticals (Basel, Switzerland) · 2022Review
- Origin of Increased Reactivity in Rhenium-Mediated Cycloadditions of Tetrazines.The Journal of organic chemistry · 2021Article
- HPMA-Based Nanoparticles for Fast, Bioorthogonal iEDDA Ligation.Biomacromolecules · 2019Article
- Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes.ChemistryOpen · 2018Article
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Authors and funding
3 authors.
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No grant is acknowledged in the PubMed record.
Abstract
abstractThe tetrazine ligation is one of the fastest bioorthogonal ligations and plays a pivotal role in time-critical in vitro and in vivo applications. However, prediction of the reactivity of tetrazines in inverse electron demand Diels-Alder-initiated ligation reactions is not straight-forward. Commonly used tools such as frontier molecular orbital theory only give qualitative and often even wrong results. Applying density functional theory, we have been able to develop a simple computational method for the prediction of the reactivity of aryl/alkyl-substituted tetrazines in inverse electron demand Diels-Alder reactions. GRAPHICAL ABSTRACT:
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