<div class="csl-bib-body">
<div class="csl-entry">Svatunek, D., Denk, C., & Mikula, H. (2018). A computational model to predict the Diels–Alder reactivity of aryl/alkyl-substituted tetrazines. <i>Monatshefte Für Chemie - Chemical Monthly</i>. https://doi.org/10.1007/s00706-017-2110-x</div>
</div>
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.
en
dc.description.sponsorship
European Union (Horizon 2020)
-
dc.language
English
-
dc.language.iso
en
-
dc.publisher
Springer
-
dc.relation.ispartof
Monatshefte für Chemie - Chemical Monthly
-
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
-
dc.subject
Cycloadditions
en
dc.subject
Computational chemistry
en
dc.subject
Click chemistry
en
dc.subject
Bioorthogonal chemistry
en
dc.title
A computational model to predict the Diels–Alder reactivity of aryl/alkyl-substituted tetrazines
en
dc.type
Article
en
dc.type
Artikel
de
dc.rights.license
Creative Commons Namensnennung 4.0 International
de
dc.rights.license
Creative Commons Attribution 4.0 International
en
dc.relation.grantno
668532
-
dcterms.dateSubmitted
2017-10-18
-
dc.rights.holder
The Author(s) 2017
-
dc.type.category
Original Research Article
-
tuw.journal.peerreviewed
true
-
tuw.peerreviewed
true
-
tuw.version
vor
-
dcterms.isPartOf.title
Monatshefte für Chemie - Chemical Monthly
-
tuw.publication.orgunit
E163 - Institut für Angewandte Synthesechemie
-
tuw.publisher.doi
10.1007/s00706-017-2110-x
-
dc.date.onlinefirst
2018-11-29
-
dc.identifier.eissn
1434-4475
-
dc.identifier.libraryid
AC15321006
-
dc.identifier.urn
urn:nbn:at:at-ubtuw:3-4904
-
tuw.author.orcid
0000-0003-1101-2376
-
tuw.author.orcid
0000-0002-9218-9722
-
dc.rights.identifier
CC BY 4.0
de
dc.rights.identifier
CC BY 4.0
en
wb.sci
true
-
item.languageiso639-1
en
-
item.cerifentitytype
Publications
-
item.cerifentitytype
Publications
-
item.openairecristype
http://purl.org/coar/resource_type/c_18cf
-
item.openairecristype
http://purl.org/coar/resource_type/c_18cf
-
item.fulltext
with Fulltext
-
item.openaccessfulltext
Open Access
-
item.grantfulltext
open
-
item.openairetype
Article
-
item.openairetype
Artikel
-
crisitem.author.dept
E163-03-2 - Forschungsgruppe Molekulare Chemie und Chemische Biologie
-
crisitem.author.dept
E163-03-2 - Forschungsgruppe Molekulare Chemie und Chemische Biologie
-
crisitem.author.dept
E163-03-2 - Forschungsgruppe Molekulare Chemie und Chemische Biologie
-
crisitem.author.orcid
0000-0003-1101-2376
-
crisitem.author.orcid
0000-0002-9218-9722
-
crisitem.author.parentorg
E163-03 - Forschungsbereich Organische und Biologische Chemie
-
crisitem.author.parentorg
E163-03 - Forschungsbereich Organische und Biologische Chemie
-
crisitem.author.parentorg
E163-03 - Forschungsbereich Organische und Biologische Chemie