The Unexplored World of Cycloalkene-Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy.

The intermolecular interactions in cycloalkene-water adducts were computationally characterized, thus demonstrating that the primary O-H⋅⋅⋅π hydrogen bond is dominated by the electrostatic interaction. A deeper investigation by means of a joint rotational spectroscopy/state-of-the-art quantum chemistry approach also led to the determination of an accurate semi-experimental equilibrium structure for the cyclopentene adduct.