Ontology highlight
ABSTRACT:
SUBMITTER: Stauch T
PROVIDER: S-EPMC6103003 | biostudies-literature | 2017 Aug
REPOSITORIES: biostudies-literature
Chemical science 20170613 8
The highly controversial force-induced cycloreversion of 1,2,3-triazole, its well-known retro-click reaction, is shown to be possible only for 1,5-substituted triazoles, but competes with rupture of an adjacent single-bond. We draw this conclusion from both static and dynamic calculations under external mechanical forces applied to unsubstituted and 1,4- and 1,5-substituted triazoles. The JEDI (Judgement of Energy DIstribution) analysis, a quantum chemical tool quantifying the distribution of st ...[more]