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Issue 45, 2018
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A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH3CCH)2

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Abstract

A HElium Nanodroplet Isolation (HENDI) experiment was performed to explore the absorption spectra of the propyne monomer (CH3CCH), dimer and (CH3CCH)≥3 multimers in the vicinity of the CH stretch region ν1 of the monomer. Ab initio calculations were performed at the MP2 level to document the potential energy surface of the dimer. This provided the necessary parameters to simulate the absorption spectrum of the dimer and thus facilitate the interpretation of the experiment. The central result was to observe three isomers of the dimer, hence reflecting the complexity of the weak CH⋯π H-bonding when several H-donors are at play.

Graphical abstract: A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH3CCH)2

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Publication details

The article was received on 25 Jul 2018, accepted on 25 Oct 2018 and first published on 30 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP04738C
Citation: Phys. Chem. Chem. Phys., 2018,20, 28658-28666
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    A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH3CCH)2

    A. Gutiérrez-Quintanilla, M. Briant, E. Mengesha, M.-A. Gaveau, J.-M. Mestdagh, B. Soep, C. Crépin and L. Poisson, Phys. Chem. Chem. Phys., 2018, 20, 28658
    DOI: 10.1039/C8CP04738C

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