Characterization of Two Isomers of the Vinyl Fluoride···Carbon Dioxide Dimer by Rotational Spectroscopy

Rotational spectra of two different structural forms of the 1:1 weak complex between vinyl fluoride (C2H3F) and carbon dioxide were measured using 480 MHz bandwidth chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy in the 5–17 GHz region. Both structures have the CO2 molecul...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (38), p.8765-8772
Main Authors: Christenholz, Cori L, Dorris, Rachel E, Peebles, Rebecca A, Peebles, Sean A
Format: Article
Language:English
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Summary:Rotational spectra of two different structural forms of the 1:1 weak complex between vinyl fluoride (C2H3F) and carbon dioxide were measured using 480 MHz bandwidth chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy in the 5–17 GHz region. Both structures have the CO2 molecule situated in the plane of the vinyl fluoride, such that the CO2 is interacting either with a CHF side or with a HCCF edge of the vinyl fluoride subunit. Both observed structures are close to those predicted by ab initio geometry optimizations (corrected for basis set superposition error) at the MP2/6-311++G(2d,2p) level. Dipole moment measurements and structural fits, including determinations of principal axis coordinates for all three carbon atoms, confirm the geometries of the assigned species.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp507869y