A Rotational Study Of The 1:1 Adduct Of Ethanol And 1,4-Dioxane
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY(2021)
摘要
The pure rotational spectra of the 1:1 ethanol - 1,4-dioxane complex and its OD mono-deuterated species have been measured using pulsed-jet Fourier transform microwave spectroscopy. Conformational predictions for the plausible isomers of ethanol - 1,4-dioxane have been carried out considering the spatial orientation of gauche/trans ethanol with respect to the chair/boat and twisted conformations of 1,4-dioxane. Using Helium for the supersonic expansion, the microwave spectrum has been observed for the most stable structure. In the observed isomer, the two subunits are linked together by an O-H. center dot .O hydrogen bond with gauche ethanol acting as proton donor to dioxane in the chair conformation. The non-covalent interactions have been characterized using different computational approaches. A small inverse Ubbelohde effect was observed after H ? D isotopic substitution in the O-H. center dot .O hydrogen bond. (c) 2021 Elsevier B.V. All rights reserved.
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关键词
Molecular adduct, Noncovalent interactions, Microwave spectroscopy, Ubbelohde effect
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