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

Author： Tang Zhongfeng Zhou Xiaoliu Chen Xiaowei Lin Haitao

ISSN： 1040-0400

Source： Structural Chemistry, Vol.20, Iss.5, 2009-10, pp. : 891-896

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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.