Conformational landscape of supersonically expanded 1-(fluorophenyl)ethanols and their monohydrated clusters.
Chemphyschem
; 10(11): 1859-67, 2009 Aug 03.
Article
em En
| MEDLINE
| ID: mdl-19405055
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...O(w)-H...pi intracomplex interaction and whose excitation spectrum exhibits features attributed to the C(1)-C(alpha) torsion plus intermolecular water torsion.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Chemphyschem
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
Itália