Yang Zheng, Junhua Chen, Chun-Pu Duan
Dec 20, 2022
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Chemphyschem : a European journal of chemical physics and physical chemistry
Abstract
The pure rotational spectra of 1-phenylethanol and its monohydrate were measured by using a pulsed jet Fourier transform microwave spectrometer. One conformer of the 1-phenylethanol monomer with the trans form was observed in the pulsed jet. The experimental values of rotational constants of ten isotopologues, including eight mono-substituted 13C and one D isotopologues, allow an accurate structure determination of the skeleton of 1-phenylethanol. For its monohydrate, only one isomer has been observed, of which 1-phenylethanol adopts the trans form and binds with water through an O-H∙∙∙Ow and an Ow-H∙∙∙π hydrogen bond. Each rotational transition displays a doublet with a relative intensity ratio of 1:3, due to a hindered internal rotation of water around its C2 axis. This study provides the information on accurate geometry of PE and large amplitude motion of water in the PE monohydrate.