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⋅⋅⋅πC=C 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.