Marc-André Gaveau

Université Paris-Saclay

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Alejandro Gutiérrez‐Quintanilla

Institut des Sciences Moléculaires d'Orsay

Lionel Poisson

Centre National de la Recherche Scientifique

Ephriem Mengesha

Haramaya University

M. Briant

Université Paris-Saclay

B. Soep

Université Paris-Saclay

J.‐M. Mestdagh

Centre National de la Recherche Scientifique

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Université Paris-Saclay

Centre National de la Recherche Scientifique

CEA Paris-Saclay

Commissariat à l'Énergie Atomique et aux Énergies Alternatives

Laboratoire Interactions, Dynamiques et Lasers

CEA Paris-Saclay - Etablissement de Saclay

Laboratoire Francis Perrin

Institut des Sciences Moléculaires d'Orsay

Institut Rayonnement-Matière de Saclay

University of Würzburg

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Propyne-water complexes hosted in helium droplets

Low Temperature Physics (2019)

Alejandro Gutiérrez‐Quintanilla M. Briant Ephriem Mengesha Marc-André Gaveau J.‐M. Mestdagh

A HElium Nanodroplet Isolation (HENDI) experiment was performed to explore the absorption spectrum of the propyne-water complex (CH3CCH⋯H2O). Two spectral regions were investigated, near the CH stretch v1 of the propyne moiety and near the asymmetric stretch v3 of the water moiety. Ab-initio calculations were performed at the MP2/aug-cc-pVTZ level to estimate the spectroscopic constants of the free complex. This provided the necessary parameters to simulate the absorption spectrum of the complex and thus facilitate the interpretation of the experiment. The observed spectrum is consistent with a structure of the complex where two H-bonds between water and propyne form a five member ring. The later was predicted by Lopes et al. [J. Mol. Struct. 834, 258 (2007)].

Propyne

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10.1063/1.5103256

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