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Title
A computational model to predict the DielsAlder reactivity of aryl/alkyl-substituted tetrazines
AuthorSvatunek, Dennis ; Denk, Christoph ; Mikula, Hannes
Published in
Monatshefte für Chemie - Chemical Monthly : An International Journal of Chemistry, 2018, Vol. 149, Issue 4, page 833-837
PublishedSpringer Nature, 2018
LanguageEnglish
Document typeJournal Article
Keywords (EN)Cycloadditions / Computational chemistry / Click chemistry / Bioorthogonal chemistry
ISSN0026-9247
URNurn:nbn:at:at-ubtuw:3-4904 Persistent Identifier (URN)
DOI10.1007/s00706-017-2110-x 
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 The work is publicly available
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A computational model to predict the DielsAlder reactivity of aryl/alkyl-substituted tetrazines [0.85 mb]
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Abstract (English)

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 DielsAlder-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 DielsAlder reactions.

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CC-BY-License (4.0)Creative Commons Attribution 4.0 International License