The reactivity of click-chemistry isomers revealed by QM calculations!

4. August 2015

In this study Wagner et al. systematically quantified the reactivity of newly discovered TCO* conformers with tetrazines in comparison to other common click-reactions using density functional calculations. The calculations were interfaced to experimental kinetic measurements used for comparison. Furthermore, a new type of click-reaction, termed SPINEDAC (Strain Promoted Inherently Normal Electron Demand Diels-Alder Cycloaddition), was identified. The new findings deepen the understanding of cycloadditions and further enhance the versatile applicability and deployment of click reactions. Thanks to this study new rules have been set for designing reactants for enhanced specific needs.

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About HITS

The Heidelberg Institute for Theoretical Studies (HITS) was established in 2010 by the physicist and SAP co-founder Klaus Tschira (1940-2015) and the Klaus Tschira Foundation as a private, non-profit research institute. HITS conducts basic research in the natural sciences, mathematics and computer science, with a focus on the processing, structuring, and analyzing of large amounts of complex data and the development of computational methods and software. The research fields range from molecular biology to astrophysics. The shareholders of HITS are the HITS-Stiftung, which is a subsidiary of the Klaus Tschira Foundation, Heidelberg University and the Karlsruhe Institute of Technology (KIT). HITS also cooperates with other universities and research institutes and with industrial partners. The base funding of HITS is provided by the HITS Stiftung with funds received from the Klaus Tschira Foundation. The primary external funding agencies are the Federal Ministry of Education and Research (BMBF), the German Research Foundation (DFG), and the European Union.

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