A rotational study of the 1:1 adduct of ethanol and 1,4-dioxane

被引：3
|
作者：
Evangelisti, Luca [1 ]
Feng, Gang [2 ]
Caminati, Walther [3 ]
机构：
[1] Giacomo Ciamician Univ, Dipartimento Chim, Via S Alberto 163, I-48123 Ravenna, Italy
[2] Chongqing Univ, Sch Chem & Chem Engn, Daxuecheng South Rd 55, Chongqing 401331, Peoples R China
[3] Giacomo Ciamician Univ, Dipartimento Chim, Via Selmi 2, I-40126 Bologna, Italy
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2021年 / 261卷
关键词：
Molecular adduct; Noncovalent interactions; Microwave spectroscopy; Ubbelohde effect; WATER CLUSTERS; SPECTRUM; ENERGY; DYNAMICS; METHANOL; PROGRAM;
D O I：
10.1016/j.saa.2021.120086
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
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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页数：5
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