University of Illinois Urbana-Champaign

PREFERENCE FOR TOP- VS. SIDE-BINDING IN FLUORINATED ETHYLENE· · · CO2 COMPLEXES

Peebles, Rebecca A.

Content Files
FD07_Abstract.pdf
FD07_Abstract.txt
FD07_Presentation.pptx

Permalink

https://hdl.handle.net/2142/50768

Description

Title
PREFERENCE FOR TOP- VS. SIDE-BINDING IN FLUORINATED ETHYLENE· · · CO2 COMPLEXES
Author(s)
Peebles, Rebecca A.
Contributor(s)
  • Peebles, Sean A.
  • Dorris, Rachel E.
  • Christenholz, Cori L.
  • Anderton, Ashley M.
Issue Date
2014-06-20
Keyword(s)
Chirped pulse
Date of Ingest
  • 2014-09-17T16:54:46Z
  • 2015-04-14T18:40:20Z
Abstract
The weakly bound complexes between 1-fluoroethylene (FE), 1,1-difluoroethylene (DFE), and 1,1,2-trifluoroethylene (TFE) and carbon dioxide have been investigated using reduced bandwidth chirped-pulse (CP) and resonant-cavity Fourier-transform microwave (FTMW) spectroscopy. In FE$\cdots$CO$_2$, two distinct planar isomers are observed, corresponding to the CO$_2$ interacting with the CHF end of the FE (side-binding) or roughly parallel to the C=C bond (top-binding). Both structures contain a C--H$\cdots$O contact between one FE hydrogen atom and CO$_2$. In DFE$\cdots$CO$_2$, only a top-binding configuration is possible, consistent with the observed structure. Finally, although both top- and side-binding orientations are possible for TFE$\cdots$CO$_2$, only the side-binding conformation has been observed. The C--H$\cdots$O distances in the four species vary from $2.58$ \AA\ to $2.73$ \AA, while the observed F$\cdots$C distances are much more consistent, varying by only about $0.05$ \AA\ across the series. Ab initio calculations at the MP2/6-311++G(2d,2p) level have provided exceptionally accurate estimates of the rotational constants of these CO$_2$ complexes, although the energy ordering is, in several cases, inconsistent with the observed geometries.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/50768
DOI
https://doi.org/10.15278/isms.2014.FD07
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/

Owning Collections

Abstracts & Presentations - 2014 International Symposium on Molecular Spectroscopy PRIMARY