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Title:High resolution infrared spectroscopy of propargyl alcohol-water complex embedded in helium nanodroplets
Author(s):Mani, Devendra
Contributor(s):Havenith, Martina; Schwaab, Gerhard; Kaufmann, Matin; Pal, Nitish
Abstract:Propargyl alcohol (hereafter abbreviated as PA) is a molecule of astrophysical interest and has been probed extensively using microwave spectroscopy.$^{1,2}$ It is a multifunctional molecule and offers multiple sites for hydrogen bonding interactions. Therefore, it has also attracted the attention of groups interested in weak intermolecular interactions. Recently, the Ar…PA complex$^{3}$ and PA-dimer$^{4}$ have been studied using microwave spectroscopy. More recently, there have been matrix-isolation infrared spectroscopic studies on PA-water$^{5}$ and PA-acetylene$^{6}$ complexes. In the present work, clusters of PA and water were formed in the helium nanodroplets and probed using a combination of infrared spectroscopy and mass spectrometry. Using ab-initio quantum mechanical calculations, PA-water clusters were optimised and five minimum structures were found on the potential energy hypersurface, which were used as a guidance to the experiments. We used D$_{2}$O for the experiments since our laser sources at Bochum do not cover the IR spectral region of H$_{2}$O. IR spectra of PA-D$_{2}$O complex were recorded in the region of symmetric and antisymmetric stretches of the bound D$_{2}$O. Multiple signals were found in these regions which were dependent on the concentration of PA as well as D$_{2}$O. Using pickup curves most of these signals could be assigned to 1:1 PA:D$_{2}$O clusters. The ab-initio calculations helped in a definitive assignment of the spectra to the different conformers of PA-D$_{2}$O complex. The details will be presented in the talk. References: 1.E. Hirota, J. Mol. Spec. 26, 335 (1968). 2.J.C. Pearson and B.J. Drouin, J. Mol. Spectrosc. 234, 149 (2005). 3.D. Mani and E. Arunan, ChemPhysChem 14, 754 (2013). 4.D. Mani and E. Arunan, J. Chem. Phys. 141, 164311 (2014). 5.J. Saini, K.S. Vishwanathan, J. Mol. Struct. 1118, 147 (2016). 6.K. Sundararajan et al., J. Mol. Struct. 1121, 26 (2016).
Issue Date:2016-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2017-01-26

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