Low Temperature Physics: 45, 634 (2019); https://doi.org/10.1063/1.5103256
Propyne-water complexes hosted in helium droplets
Institut des Sciences Moléculaires d’Orsay UMR 8214, CNRS and Univ. Paris Sud, Bât 210, F-91405 Orsay Cedex, France
Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Quinta de los Molinos, 10400 La Habana, Cuba
M. Briant, E. Mengesha, Marc-André Gaveau, J.-M. Mestdagh, B. Soep, and L. Poisson
LIDYL, CEA, CNRS, Université Paris-Saclay, CEA Saclay, F-91191 Gif-sur-Yvette, France
Received February 10, 2019, published online April 26, 2019
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 ν1 of the propyne moiety and near the asymmetric stretch ν3 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 be-tween water and propyne form a five member ring. The later was predicted by Lopes et al. [J. Mol. Struct. 834, 258 (2007)].
Key words: HENDI, propyne, H bonds.