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The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations

In our effort to implement the mechanical force used to activate single molecules in mechanochemistry in the context of conceptual density functional theory, we present a theoretical investigation of strained alkynes for rationalizing structural trends as well as the reactivity of cyclic alkynes tha...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Veröffentlicht in:Chem Sci
Hauptverfasser: Bettens, Tom, Alonso, Mercedes, Geerlings, Paul, De Proft, Frank
Format: Artigo
Sprache:Inglês
Veröffentlicht: The Royal Society of Chemistry 2019
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8148320/
https://ncbi.nlm.nih.gov/pubmed/34123268
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc04507d
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