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Accessing Different Binding Sites of a Multifunctional Molecule: IR Spectroscopy of Propargyl alcohol⋯Water Complexes in Helium Droplets

Abstract

We report high-resolution infrared spectroscopic studies on complexes of propargyl alcohol with water (D2O) molecules, formed in superfluid helium droplets. The spectra were recorded in the frequency range of 2605-2700 cm-1 and 2730-2820 cm-1, covering the symmetric and antisymmetric stretching vibrations of the bound D2O. Mass-selective infrared spectroscopic measurements, a variation of the band intensities with dopant partial pressures (pickup curves) and high-level ab initio calculations, performed at MP2/6-311++G(d,p) level of theory, reveal the formation of two local minimum structures for the 1:1 PA⋯D2O cluster. These structures are bound via O-H⋯O (with water as H-bond donor) and -C≡C-H⋯O (with propargyl alcohol as H-bond donor) interactions; and are less stable by 4.9 kJ/mol and 12.7 kJ/mol, respectively, as compared to the global minimum structure for the complex.

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Supplementary files

Publication details

The article was received on 11 Apr 2019, accepted on 16 May 2019 and first published on 16 May 2019


Article type: Paper
DOI: 10.1039/C9CP02055A
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

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    Accessing Different Binding Sites of a Multifunctional Molecule: IR Spectroscopy of Propargyl alcohol⋯Water Complexes in Helium Droplets

    D. Mani, N. pal, C. Beakovic, M. Smialkowski, G. Schwaab and M. Havenith, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP02055A

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