Perfluorobutyric Acid And Its Monohydrate: A Chirped Pulse And Cavity Based Fourier Transform Microwave Spectroscopic Study

Lin, Wei

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https://hdl.handle.net/2142/51206 Copy

Description

Title

Perfluorobutyric Acid And Its Monohydrate: A Chirped Pulse And Cavity Based Fourier Transform Microwave Spectroscopic Study

Author(s)

Lin, Wei

Contributor(s)

• Xu, Yunjie
• Jäger, Wolfgang
• Serrato, Agapito, III
• Thomas, Javix

Issue Date

2014-06-18

Keyword(s)

Structure determination

Abstract

Perfluorobutyric acid (PFBA) is highly soluble in water and is a molecule of environmental importance. Rotational spectra of PFBA and its monohydrate were studied using a broadband chirped pulse and a narrow band cavity based Fourier transform microwave spectrometers and high level ab initio calculations. Extensive conformational search was performed for both the acid and its monohydrate at the MP2/6-311++G(2d,p) level of theory. Two and three conformers were predicted for PFBA and its monohydrate, respectively. One set of rotational transitions of PFBA and its mono-hydrate in each case was observed and assigned. Based on the broadband spectra obtained, one can confidently conclude that only one dominate conformer exists in each case. The orientation of the hydroxyl group in PFBA was determined using isotopic analysis. Comparison of the observed transition intensities and the calculated electric dipole moment components allowed one to identify the most stable monohydrate conformation which takes on the insertion hydrogen-bonding topology. Comparison to the shorter chain analogues, i.e. trifluoroacetic acid, perfluoropropionic acid, and their monohydrates, was made to elucidate the general trend in their conformational preference and binding topologies.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51206

DOI

https://doi.org/10.15278/isms.2014.WJ09

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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