Large Amplitude Motions In The 1,1,1,3,3,3-hexafluoro-2-propanol Binary Water Complex

Wu, Bowei

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https://hdl.handle.net/2142/111602 Copy

Description

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.

Issue Date

2021-06-23

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111602

DOI

10.15278/isms.2021.WA08

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