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 Title: WEAK INTERACTIONS AND CO2 MICROSOLVATION IN THE CIS-1,2-DIFLUOROETHYLENE...CO2 COMPLEX Author(s): Peebles, Rebecca A. Contributor(s): Peebles, Sean A.; Trendell, William Subject(s): Clusters/Complexes Abstract: The need for a deep understanding of chem{CO_2} interactions is significant given the importance of supercritical chem{CO_2} (sc-chem{CO_2}) as a green solvent. Fluorinated compounds often have higher solubility in sc-chem{CO_2} than their hydrocarbon analogs, and the reasons for this are not well understood. Investigations of dimers of one chem{CO_2} molecule with a simple fluorinated hydrocarbon provide an initial step towards understanding the complex balance of forces that is likely to be present as a larger solvation shell of sc-chem{CO_2} is built._x000d_ _x000d_ The weakly bound dimer {it cis}-1,2-difluoroethylene...chem{CO_2} is the latest in a series of complexes of chem{CO_2} with fluorinated ethylenes that has recently been studied using chirped-pulse (CP) Fourier-transform microwave spectroscopy. Unlike all previous members of the series, the observed structure of {it cis}-1,2-difluoroethylene...chem{CO_2} is nonplanar, with chem{CO_2} sitting above the ethylene plane and crossed relative to the C=C bond. This nonplanar arrangement is consistent with predictions made using symmetry adapted perturbation theory (SAPT), where the dispersion energy of the nonplanar structure is significantly more favorable than for a structure where chem{CO_2} lies in the same plane as the ethylene moiety. Observed transitions are doubled as a result of chem{CO_2} tunneling between equivalent positions above and below the ethylene plane, leading to inversion of the $mu_c$ dipole moment component. Observed transitions for the most abundant isotopologue have been fitted to a two state Hamiltonian to give an energy difference between tunneling states of $Delta E approx 333$ MHz, and analysis using Meyer's one dimensional model to determine the barrier to inversion is presently in progress. Issue Date: 6/22/2017 Publisher: International Symposium on Molecular Spectroscopy Citation Info: APS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/97066 DOI: 10.15278/isms.2017.RH04 Date Available in IDEALS: 2017-07-272018-01-29
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