We have studied the rotational spectra of the propargyl alcohol (PA)-water complex using a pulsed-nozzle Fourier transform microwave spectrometer. A hydrogen-bonded ring structure is observed. The propargyl alcohol acts as an H-bond donor to form a strong O-H···O bond with HO, and HO donates back an H-bond to the acetylenic moiety, forming a weak O-H···π bond. Splittings of the rotational transitions were observed, which are indicative of internal motions of the HO fragment. The two lowest-energy conformers differ only in the position of the nonbonded hydrogen of HO. Several isotopic substitutions were carried out to ascertain the position of the nonbonded hydrogen of HO. Rotational spectroscopy helps to assign the observed structure to one, though it would be vibrationally averaged with a shallow potential along some coordinates, which could interchange the two conformers. These results are compared with earlier results on several alcohol-water complexes to understand the donor-acceptor capabilities of the OH groups in alcohol-water complexes. An empirical correlation between p and H-bond donor ability has been observed.
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