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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.
Subject(s):Chirped pulse
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.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Peebles, R.A.; Peebles, S.A.; Dorris, R.E.; Christenholz, C.L.; Anderton, A.M. PREFERENCE FOR TOP- VS. SIDE-BINDING IN FLUORINATED ETHYLENE…CO2 COMPLEXES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FD07
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/50768
DOI:10.15278/isms.2014.FD07
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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