The intermolecular interactions in cycloalkene-water adducts were computationally characterized, thus demonstrating that the primary O-H...pi(C=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.; Gao S.; Alessandrini S.; Feng G.; Puzzarini C.; Gou Q.; Grabow J.-U.; Barone V.. - In: ANGEWANDTE CHEMIE. INTERNATIONAL EDITION. - ISSN 1433-7851. - STAMPA. - 58:39(2019), pp. 13935-13941. [10.1002/anie.201906977]
The Unexplored World of Cycloalkene–Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy
Alessandrini S.;Puzzarini C.
;
2019
Abstract
The intermolecular interactions in cycloalkene-water adducts were computationally characterized, thus demonstrating that the primary O-H...pi(C=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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
