University of Illinois Urbana-Champaign

Weakly-bound complexes of thiophene and water as investigated by matrix isolation FTIR and computation

Newby, Josh

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1384691.pptx
3773.pdf

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https://hdl.handle.net/2142/104241

Description

Title
Weakly-bound complexes of thiophene and water as investigated by matrix isolation FTIR and computation
Author(s)
Newby, Josh
Contributor(s)
  • Murphy, Keshihito J.
  • Wasserman, Joshua G.
Issue Date
2019-06-19
Keyword(s)
Non-covalent interactions
Date of Ingest
  • 2020-01-25T19:29:46Z
  • 2019-07-15T22:16:28Z
Abstract
Weakly-bound complexes containing aromatic species have been the subject of study for many years. Here, a study of the weakly-bound complexes of thiophene (\ce{C4H4S}) with water will be presented. In this study, matrix isolation FTIR and computational methods were used to examine stable 1:1 complexes of thiophene : water (Tp:\ce{H2O}). Multiple density functional theories along with MP2 calculations were used to find four stable geometries. Two geometries can be described by \ce{C-H\bond{...}O} interaction, one by \ce{O-H\bond{...}\pi} interaction, and one by \ce{O-H\bond{...}S} interaction. These geometries were found to be within 10 kJ/mol of each other by all computational methods. Matrix isolation FTIR experiments identified several peaks that were not associated with isolated water or thiophene, implying the bands are due to weakly-bound complexes of the two. In addition to normal water, \ce{D2O} and HDO complexes with thiophene were also observed. Possible interpretations of the experimental and computational results will be presented. Comparisons to the structure of furan (\ce{C4H4O}) : water\footnote{Lockwood, S. P.; Fuller, T. G.; and Newby, J. J. \textit{J. Phys. Chem. A} \textbf{2018}, 122, 36, 7160-7170} will also 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/2142/104241
DOI
https://doi.org/10.15278/isms.2019.WH09
Copyright and License Information
Copyright 2019 Josh Newby

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Abstracts & Presentations - 2019 International Symposium on Molecular Spectroscopy PRIMARY