How protic solvents determine the reaction mechanisms of diphenylcarbene in solution

DOI to cite this document:: 10.5283/epub.45244

Knorr, Johannes ; Sokkar, Pandian ; Costa, Paolo

; Sander, Wolfram ; Sanchez-Garcia, Elsa ; Nuernberger, Patrick

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Date of publication of this fulltext: 22 Mar 2021 14:34

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Abstract

We investigate the effects of small admixtures of protic solvent molecules, such as water and alcohols, on the ultrafast dynamics of diphenylcarbene in acetonitrile at room temperature. Broadband transient absorption measurements and quantum mechanics/molecular mechanics molecular dynamics simulations allow elucidating the dominant reaction mechanism of an intermediate hydrogen-bonded complex ...