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Title:Large Amplitude Motions In The 1,1,1,3,3,3-hexafluoro-2-propanol Binary Water Complex
Author(s):Wu, Bowei
Contributor(s):Xu, Yunjie; Oswald, Soenke; Seifert, Nathan A.
Subject(s):Mini-symposium: Large Amplitude Motions
Abstract:1,1,1,3,3,3-hexafluoro-2-propanol (hexafluoroisopropanol, HFIP) is an important solvent widely used in organic syntheses and biomatter treatments and is also considered as a greenhouse gas pollutant. The rotational spectrum of the most stable conformer of the HFIP—water complex, i.e. trans-HFIP—water, was reported before.[1] In the current study, rotational spectra of HIFP with water were recorded using a broadband, chirped pulse Fourier transform microwave spectrometer. A less stable gauche-FIP--water complex was identified and its rotational spectrum assigned for the first time. Ab initio calculations including some multidimensional rigid potential energy surface (PES) scans of possible water rotational/wagging motions were carried out and were employed to characterize the large amplitude motions (LAM)s in the both HFIP--water conformers. Several deuterium Isotopic species were also studied to aid the analysis of the large amplitude motions. Furthermore, non-covalent interaction (NCI) analyses were carried out to characterized the hydrogen bonding interactions in HFIP—water. [1] Shahi, A.; Arunan, E., Microwave spectroscopic and theoretical investigations of the strongly hydrogen bonded hexafluoroisopropanol-water complex. Physical Chemistry Chemical Physics 2015, 17 (38), 24774-24782.
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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