期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 104, 期 2, 页码 265-274出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp9928558
关键词
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Fourier transform infrared (FTIR) spectra at thermal equilibrium and in seeded, pulsed slit jet expansions of 2-propanol(TP), 1,1,1-trifluoro-2-propanol (TFIP), and 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) reveal dimers, oligomers, and large clusters as well as conformational isomerism of the monomers. The assignments are supported by hybrid density functional calculations. The effect of methyl group fluorination on OH frequency shift and intensity enhancement, torsional energetics, hydrogen bond strength, and cluster stability trends is investigated. HFIP promises to be a valuable prototype for spectroscopic studies of intramolecular torsional isomerization dynamics (as already shown in Quack, M. Faraday Discuss. Chem. Sec. 1995, 102, 104-107) and its coupling to intermolecular hydrogen bonding.
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