Conformational Landscape of Supersonically Expanded 1-(Fluorophenyl)ethanols and Their Monohydrated Clusters
| Autor: | Mauro Satta, Susanna Piccirillo, Alessandra Paladini, Anna Giardini, Maurizio Speranza, Flaminia Rondino, Ana R. Hortal |
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| Rok vydání: | 2009 |
| Předmět: |
ION DIP SPECTROSCOPY
Stereochemistry DENSITY-FUNCTIONAL THEORY DOUBLE-RESONANCE SPECTROSCOPY SINGLY HYDRATED COMPLEX AMINO-ACID TRYPTOPHAN LASER SPECTROSCOPY GAS-PHASE FLUORESCENCE SPECTROSCOPY MEDICINAL CHEMISTRY ELECTRONIC-SPECTRUM Mass spectrometry Ring (chemistry) Ionization conformation analysis supersonic beams Physical and Theoretical Chemistry cluster Spectroscopy Conformational isomerism mass spectrometry Settore CHIM/03 - Chimica Generale e Inorganica Hydrogen bond Chemistry Intermolecular force density functional calculations fluorinated compounds Aromaticity supersonic beam fluorination Atomic and Molecular Physics and Optics Crystallography laser spectroscopy hydration |
| Zdroj: | ChemPhysChem info:cnr-pdr/source/autori:M. Speranza, F. Rondino, A. Giardini, A. Paladini, A.R. Hortal, S. Piccirillo, M. Satta/titolo:Conformational landscape of supersonically expanded 1-(Fluorophenyl)ethanols and their monohydrated clusters/doi:10.1002%2Fcphc.200900011/rivista:ChemPhysChem (Print)/anno:2009/pagina_da:1859/pagina_a:/intervallo_pagine:1859/volume:10 |
| ISSN: | 1439-7641 1439-4235 |
| DOI: | 10.1002/cphc.200900011 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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