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.
bond analysis; microsolvation; noncovalent interactions; quantum chemistry; rotational spectroscopy
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.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/82070
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 20
  • ???jsp.display-item.citation.isi??? 20
social impact