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Updated: Jan 24, 2026

Exploring Sequence Space to Identify Binding Sites for Regulatory RNA-Binding Proteins
Published on: August 9, 2019
Accessing different binding sites of a multifunctional molecule: IR spectroscopy of propargyl alcoholwater complexes
Devendra Mani1, Nitish Pal, Mathias Smialkowski
1Lehrstuhl für Physikalische Chemie II, Ruhr-Universität Bochum, 44801, Bochum, Germany. martina.havenith@rub.de.
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 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.
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