|
|||||
|
|
Accurate Geometry and Non-Covalent Interactions in 1-Phenylethanol and its Monohydrate: A Rotational Study |
|
| Authors: | Yang Zheng Dr. Junhua Chen Chunguo Duan Xinyue Zhang Dr. Xuefang Xu Dr. Qian Gou |
| Affiliation: | 1. Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China Sinopec Maoming Petrochemical Company, 525000 Maoming, Guangdong, China;2. School of Pharmacy, Guizhou Medical University, 550025 Guiyang, Guizhou, China;3. Department of Chemistry, School of Chemistry and Chemical Engineering, Chongqing University, Daxuecheng South Rd. 55, 401331 Chongqing, China |
| 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 1-phenylethanol (PE) and large amplitude motion of water in the PE monohydrate. |
| Keywords: | hydrate hydrogen bond Fourier transform microwave spectroscopy 1-phenylethanol rotational spectrum |