Files in this item

FilesDescriptionFormat

application/pdf

application/pdf2712.pdf (20kB)
(no description provided)PDF

Description

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:2017-07-27


This item appears in the following Collection(s)

Item Statistics