1. Optimized structures and vibration frequencies of the ether–water complex: a DFT and FTIR study
- Author
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Zhong-feng Tang, Xiao-wei Chen, Hai-tao Lin, and Xiaoliu Zhou
- Subjects
Vibration ,chemistry.chemical_compound ,chemistry ,Infrared ,Hydrogen bond ,Analytical chemistry ,Density functional theory ,Ether ,Physical and Theoretical Chemistry ,Fourier transform infrared spectroscopy ,Condensed Matter Physics - 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 A. 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.
- Published
- 2009
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