Stretching vibration is a spectator in nucleophilic substitution.

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ID: 72212
2018
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Abstract
How chemical reactions are influenced by reactant vibrational excitation is a long-standing question at the core of chemical reaction dynamics. In reactions of polyatomic molecules, where the Polanyi rules are not directly applicable, certain vibrational modes can act as spectators. In nucleophilic substitution reactions, CH stretching vibrations have been considered to be such spectators. While this picture has been challenged by some theoretical studies, experimental insight has been lacking. We show that the nucleophilic substitution reaction of F with CHI is minimally influenced by an excitation of the symmetric CH stretching vibration. This contrasts with the strong vibrational enhancement of the proton transfer reaction measured in parallel. The spectator behavior of the stretching mode is supported by both quasi-classical trajectory simulations and the Sudden Vector Projection model.
Reference Key
stei2018stretchingscience Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Stei, Martin;Carrascosa, Eduardo;Dörfler, Alexander;Meyer, Jennifer;Olasz, Balázs;Czakó, Gábor;Li, Anyang;Guo, Hua;Wester, Roland;
Journal Science advances
Year 2018
DOI
10.1126/sciadv.aas9544
URL
Keywords
uncertainty cognitive model computational creativity anticipation suspense

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