Studying CO2 solvent properties by microwave spectroscopic investigation of fluoroethylene...CO2...CO2 trimers

Kannangara, Prashansa

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https://hdl.handle.net/2142/100768 Copy

Description

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.

Issue Date

2018-06-20

Keyword(s)

Clusters/Complexes

Abstract

Supercritical carbon dioxide (sc-CO2) 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 CO2. Previous investigations of 1:1 dimers of CO2 with FE observed two isomers for FE...CO2. Our current focus is analysis of weakly bound trimers, and FE. . . CO2. . . CO2 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. . . CO2 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...CO2 dimer were observed experimentally, both trimer structures trap a nonplanar dimer fragment, with one CO2 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 CO2 clusters to explore structural changes as the number of solvating CO2 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/CO2 mixture.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100768

DOI

10.15278/isms.2018.WE03

Copyright and License Information

Copyright 2018 Prashansa Kannangara

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