The reactivity of click-chemistry isomers revealed by QM calculations!
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
HITS, the Heidelberg Institute for Theoretical Studies, was established in 2010 by 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, mathematical, and computer sciences. Major research directions include complex simulations across scales, making sense of data, and enabling science via computational research. Application areas range from molecular biology to astrophysics. An essential characteristic of the Institute is interdisciplinarity, implemented in numerous cross-group and cross-disciplinary projects. The base funding of HITS is provided by the Klaus Tschira Foundation.
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