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Optimized structures and vibration frequencies of the ether–water complex: a DFT and FTIR study

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Abstract

The infrared spectrum of ether was studied using Fourier transform infrared spectroscopy in conjunction with the density functional theory (DFT). The optimized structures and vibrational frequencies of the ether·(H2O) n (n = 1–3) complexes were obtained at B3LYP/6-31G(d) theory levels. Compared to those of free-form ether, the C–O stretching vibrational frequencies of the ether–water complexes are found to shift to red by up to 39 cm−1 with an increase in the C–O length of 0.016 Å. Meanwhile, the frequency of the O–H stretching modes of water in the complexes appears significantly redshifted to a varying degree. The DFT calculations suggest that these shifts are caused by the hydrogen bonding between ether and water.

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Authors and Affiliations

  1. Department of Biological and Chemical Engineering, Guangxi University of Technology, 545006, Liuzhou, Guangxi, China

    Zhongfeng Tang, Xiaoliu Zhou, Xiaowei Chen & Haitao Lin

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  1. Zhongfeng Tang
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  2. Xiaoliu Zhou
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  3. Xiaowei Chen
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  4. Haitao Lin
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Correspondence to Zhongfeng Tang.

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Tang, Z., Zhou, X., Chen, X. et al. Optimized structures and vibration frequencies of the ether–water complex: a DFT and FTIR study. Struct Chem 20, 891–896 (2009). https://doi.org/10.1007/s11224-009-9488-y

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  • DOI: https://doi.org/10.1007/s11224-009-9488-y

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