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
Wang J.;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:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
