Accessing different binding sites of a multifunctional molecule: IR spectroscopy of propargyl alcohol⋯water complexes in helium droplets
| Autor: | Martina Havenith, Nitish Pal, Mathias Smialkowski, Claudio Beakovic, Gerhard Schwaab, Devendra Mani |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Dopant Infrared General Physics and Astronomy chemistry.chemical_element Infrared spectroscopy 02 engineering and technology Propargyl alcohol 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Spectral line 0104 chemical sciences chemistry.chemical_compound chemistry Ab initio quantum chemistry methods Physical chemistry Molecule Physical and Theoretical Chemistry 0210 nano-technology Helium |
| Zdroj: | Physical Chemistry Chemical Physics. 21:20582-20587 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp02055a |
| Popis: | 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 ranges 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 ab initio calculations, performed at the MP2/6-311++G(d,p) level of theory, reveal the formation of two local minimum structures for the 1 : 1 PAD2O cluster. These structures are bound via O-HO (with water as the H-bond donor) and -C[triple bond, length as m-dash]C-HO (with propargyl alcohol as the H-bond donor) interactions and are less stable by 4.9 kJ mol-1 and 12.7 kJ mol-1, respectively, as compared to the global minimum structure for the complex. |
| Databáze: | OpenAIRE |
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