The effects of the presence of the ring fluorine atom on the conformational landscape of supersonically expanded isomeric 1-(fluorophenyl)ethanols and their monohydrated clusters are investigated by resonant two-photon ionization (R2PI) spectroscopy, coupled with time-of-flight (TOF) mass spectrometry. In contrast to the very simple spectrum of 1-phenylethanol, the lack of structural symmetry of the aromatic rings of isomeric 1-(fluorophenyl)ethanols generates more complicated spectra, characterized by several low-frequency progressions of bands. Their interpretation is based on the strict correspondence with theoretical predictions at the D-B3LYP/6-31G** level of theory. Monohydration of the 1-(fluorophenyl)ethanol isomers favours exclusive formation of the corresponding conformers, characterized by the O-H center dot center dot center dot O(w)-H center dot center dot center dot pi, intracomplex interaction and whose excitation spectrum exhibits features attributed to the C(1)-C(alpha) torsion plus intermolecular water torsion.
Conformational Landscape of Supersonically Expanded 1-(Fluorophenyl)ethanols and Their Monohydrated Clusters / Speranza, Maurizio; Rondino, Flaminia; Giardini, Anna; Paladini, Alessandra; Ana R., Hortal; Susanna, Piccirillo; Satta, Mauro. - In: CHEMPHYSCHEM. - ISSN 1439-4235. - STAMPA. - 10:11(2009), pp. 1859-1867. [10.1002/cphc.200900011]
Conformational Landscape of Supersonically Expanded 1-(Fluorophenyl)ethanols and Their Monohydrated Clusters
SPERANZA, Maurizio;RONDINO, Flaminia;GIARDINI, Anna;PALADINI, Alessandra;SATTA, Mauro
2009
Abstract
The effects of the presence of the ring fluorine atom on the conformational landscape of supersonically expanded isomeric 1-(fluorophenyl)ethanols and their monohydrated clusters are investigated by resonant two-photon ionization (R2PI) spectroscopy, coupled with time-of-flight (TOF) mass spectrometry. In contrast to the very simple spectrum of 1-phenylethanol, the lack of structural symmetry of the aromatic rings of isomeric 1-(fluorophenyl)ethanols generates more complicated spectra, characterized by several low-frequency progressions of bands. Their interpretation is based on the strict correspondence with theoretical predictions at the D-B3LYP/6-31G** level of theory. Monohydration of the 1-(fluorophenyl)ethanol isomers favours exclusive formation of the corresponding conformers, characterized by the O-H center dot center dot center dot O(w)-H center dot center dot center dot pi, intracomplex interaction and whose excitation spectrum exhibits features attributed to the C(1)-C(alpha) torsion plus intermolecular water torsion.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.