Conformational dynamics of 1-phenyl-2,2,2-trifluoroethanol by rotational spectroscopy and ab initio calculations

Journal of Molecular Spectroscopy(2018)

引用 29|浏览4
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摘要
•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.
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关键词
Fluorinated chiral organic alcohol,Conformational analysis,Isotopic substitution,Non-covalent interactions,Chirped pulse FTMW spectroscopy,Ab initio calculations
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