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Title:STUDYING CO2 SOLVENT PROPERTIES BY MICROWAVE SPECTROSCOPIC INVESTIGATION OF FLUOROETHYLENE…CO2…CO2 TRIMERS
Author(s): Kannangara, Prashansa
Contributor(s):Pate, Brooks; Peebles, Sean A.; Peebles, Rebecca A.
Subject(s):Clusters/Complexes
Abstract:Supercritical carbon dioxide ({\it{sc}}-CO$_{2}$) is an increasingly common green solvent, so it is important that its physical properties are well understood. In the present study, chirped-pulse Fourier-transform microwave (CP-FTMW) spectroscopy was used to study weak hydrogen bonding interactions in complexes of fluoroethylene (FE) with CO$_{2}$. Previous investigations of 1:1 dimers of CO$_{2}$ with FE observed two isomers for FE...CO$_{2}$. Our current focus is analysis of weakly bound trimers, and FE…CO$_{2}$…CO$_{2}$ was recently observed in the 2 -- 8 GHz range using the CP-FTMW spectrometer at the University of Virginia. Four structures were optimized at the MP2/6-311++G(2d,2p) level. As with FE…CO$_{2}$ dimer, spectra of two trimer isomers were observed experimentally, corresponding to the two lowest energy ab initio structures, which lie within 25 cm$^{-1}$ of each other. Although only planar forms of the isolated FE...CO$_{2}$ dimer were observed experimentally, both trimer structures trap a nonplanar dimer fragment, with one CO$_{2}$ molecule located above the plane of FE. Current work involves analysis of isotopic data to allow detailed structural comparisons, as well as searching for larger CO$_{2}$ clusters to explore structural changes as the number of solvating CO$_{2}$ molecules increases. Extended cross correlation and other techniques are being applied to assist assignment of the thousands of lines remaining in the scan and to suggest the carrier of a recently identified spectrum in the FE/CO$_{2}$ mixture.
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100768
DOI:10.15278/isms.2018.WE03
Other Identifier(s):WE03
Date Available in IDEALS:2018-08-17
2018-12-12


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