A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH 3 CCH) 2

A. Gutiérrez-Quintanilla; M. Briant; E. Mengesha; M.-A. Gaveau; J.-M. Mestdagh; B. Soep; C. Crépin; L. Poisson

A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH 3 CCH) 2

A. Gutiérrez-Quintanilla ¹ M. Briant ^{2, 3} E. Mengesha ² M.-A. Gaveau ^{2, 3} J.-M. Mestdagh ^{2, 3} B. Soep ^{2, 3} C. Crépin ^{4, 1} L. Poisson ^{2, 3}

1 ISMO - Institut des Sciences Moléculaires d'Orsay

2 LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)

3 DyR - Dynamique Réactionnelle

IRAMIS - Institut Rayonnement Matière de Saclay, LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)

4 PPM - Laboratoire de Photophysique Moléculaire

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.

Document type :

Journal articles

Domain :

Chemical Sciences / Theoretical and/or physical chemistry

Physics [physics] / Physics [physics] / Chemical Physics [physics.chem-ph]

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https://hal-cea.archives-ouvertes.fr/cea-01934850
Contributor : Caroline Lebe <>
Submitted on : Monday, November 26, 2018 - 12:03:26 PM
Last modification on : Thursday, February 7, 2019 - 2:55:29 PM

A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH 3 CCH) 2

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A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH 3 CCH) 2

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