Title: A computational model to predict the Diels–Alder reactivity of aryl/alkyl-substituted tetrazines
Language: English
Authors: Svatunek, Dennis 
Denk, Christoph 
Mikula, Hannes 
Category: Research Article
Forschungsartikel
Keywords: Cycloadditions; Computational chemistry; Click chemistry; Bioorthogonal chemistry
Issue Date: 2018
Journal: Monatshefte für Chemie - Chemical Monthly : An International Journal of Chemistry
Abstract: 
The 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.
DOI: 10.1007/s00706-017-2110-x
Library ID: AC15321006
URN: urn:nbn:at:at-ubtuw:3-4904
ISSN: 0026-9247
Organisation: E163 - Institut für Angewandte Synthesechemie 
Publication Type: Article
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