University of Illinois Urbana-Champaign

Large amplitude motions in 2,2,3,3,3-pentafluoropropanol and its binary water complex

Wu, Bowei

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4482.pdf

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https://hdl.handle.net/2142/107407

Description

Title
Large amplitude motions in 2,2,3,3,3-pentafluoropropanol and its binary water complex
Author(s)
Wu, Bowei
Contributor(s)
  • Xu, Yunjie
  • Jäger, Wolfgang
  • Oswald, Soenke
  • Seifert, Nathan A.
Issue Date
2020-06-24
Keyword(s)
Clusters/Complexes
Date of Ingest
2020-06-26T03:04:19Z
Abstract
2,2,3,3,3-pentafluoropropanol (PFP) is an important solvent for organic syntheses. It is also considered to be a greenhouse gas pollutant because it is radiatively active in the mid-infrared region. Understanding properties of PFP and its hydrogen bonding interactions with water in the gas phase may help to develop more realistic estimate of its effects because of the abundance of water in the atmosphere. In the current study, we apply both rotational spectroscopy and ab initio calculations to characterize large amplitude motions in PFP and its water complex and also hydrogen bonding interactions between PFP with water. Their rotational spectra were recorded using a cavity-based and a chirped pulse Fourier transform microwave spectrometers. Two most stable PFP conformers, Pg+g+ and Ptg+ were identified. The rotational transitions of the latter exhibit tunneling splittings. Two PFP···H2O conformers were identified and both of them show tunneling splittings. Deuterated species of the water complex were also investigated to assist the identification of the tunneling paths, in addition to the theoretical calculations. The large amplitude motions responsible for these splittings will be discussed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/107407
Copyright and License Information
Copyright 2020 is held by the Author(s)

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Abstracts & Presentations - 2020 International Symposium on Molecular Spectroscopy PRIMARY