dc.creator Bozzi, Aaron T. en_US dc.creator Leung, Helen O. en_US dc.creator Marshall, Mark D. en_US dc.date.accessioned 2010-07-12T13:45:57Z dc.date.available 2010-07-12T13:45:57Z dc.date.issued 2010 en_US dc.identifier 2010-TH-13 en_US dc.identifier.uri http://hdl.handle.net/1811/46025 dc.description Author Institution: Department of Chemistry, Amherst College, P.O. Box 5000, Amherst, MA 01002-5000 en_US dc.description.abstract To better understand the effects of chlorine substitution on the intermolecular interactions between fluorinated ethylenes and linear, protic acids, the structure of the (\textit{E})-1-chloro-1,2-difluoroethylene--hydrogen fluoride complex has been investigated via \textit{ab initio} calculations and microwave spectroscopy. It was necessary first to determine an improved experimental structure of (\textit{E})-1-chloro-1,2-difluoroethylene itself, and the rotational spectra of four isotopologues of this monomer have been obtained in the 6-21~GHz range using Fourier transform microwave spectroscopy for this purpose. \textit{Ab initio} calculations for the van der Waals complex with hydrogen fluoride, performed at the MP2 level of theory, predict that the lowest energy conformation is similar to that observed for the trifluoroethylene--HF dimer. Based on these predictions, rotational spectra of three isotopologues of the (\textit{E})-1-chloro-1,2-difluoroethylene--hydrogen fluoride complex spanning 7-19~GHz are collected. Rotational constants, centrifugal distortion constants, and chlorine quadrupole coupling constants are determined using a least-squares fitting program. The data obtained so far are consistent with a planar ground-state structure in which the HF molecule binds to the side of the substituted ethylene by forming a hydrogen bond to fluorine and a secondary interaction with the geminal hydrogen. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title DETERMINING THE GROUND STATE GEOMETRY OF THE ($E$)-1-CHLORO-1,2-DIFLUOROETHYLENE--HYDROGEN FLUORIDE COMPLEX USING MICROWAVE SPECTROSCOPY en_US dc.type Article en_US
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