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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...

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Publicat a:Chem Sci
Autors principals: Bettens, Tom, Alonso, Mercedes, Geerlings, Paul, De Proft, Frank
Format: Artigo
Idioma:Inglês
Publicat: The Royal Society of Chemistry 2019
Matèries:
Accés en línia: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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