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.
The Unexplored World of Cycloalkene–Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy
Spada L.;Chen J.;Alessandrini S.;Feng G.;Puzzarini C.;Gou Q.;Barone V.
2019
Abstract
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.File in questo prodotto:
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