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Conformational dynamics of 1-phenyl-2,2,2-trifluoroethanol by rotational spectroscopy and ab initio calculations
Ist Teil von
Journal of molecular spectroscopy, 2018-09, Vol.351, p.62-67
Ort / Verlag
Elsevier Inc
Erscheinungsjahr
2018
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
[Display omitted]
•First rotational spectroscopic study of 1-phenyl-2,2,2-trifluoroethanol.•Assign rotational spectra of the normal and all eight carbon-13 isotopologues.•Study the conformational conversion barriers and conformational cooling in a jet.•Investigate the effect of a phenyl substitute on the conformation landscape.•Refine the ab initio structure with the isotopic data.
The rotational spectrum of 1-phenyl-2,2,2-trifluoroethanol, a chiral organic alcohol, was investigated using two chirped pulse Fourier transform microwave spectrometers. The molecule is a derivate of 2,2,2-trifluoroethanol, and the phenyl substitution plays a major role in altering the conformational landscape. Three equilibrium minima were identified at the MP2 and B3LYP-D3BJ levels of theory, of which only two exist as stable conformers after applying harmonic zero-point-energy correction. Rotational spectra of the most stable conformer and its eight 13C isotopologues were assigned and the rotational constants obtained were used to refine the ab initio structure. The second conformer was not observed experimentally, and subsequent analysis indicates that the conformational conversion barrier was too low to trap this second conformer, even in a helium jet expansion.