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dc.creatorPeebles, Rebecca A.en_US
dc.creatorPeebles, Sean A.en_US
dc.creatorChristenholz, Cori L.en_US
dc.creatorErnst, Anthony A.en_US
dc.creatorDhahir, Yasser J.en_US
dc.date.accessioned2013-07-16T21:38:37Z
dc.date.available2013-07-16T21:38:37Z
dc.date.issued2013en_US
dc.identifier2013-TC-11en_US
dc.identifier.urihttp://hdl.handle.net/1811/55332
dc.descriptionAuthor Institution: Department of Chemistry, Eastern Illinois University, 600; Lincoln Ave., Charleston, IL 61920en_US
dc.description.abstractThe spectra of the CH$_2$F$_2\cdots$propyne and CH$_2$ClF$\cdots$propyne complexes have been studied by chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy and by {\em ab initio} calculations at the MP2/6-311++G(2d,2p) level. Both complexes contain C--H$\cdots\pi$ contacts, with the halogen atoms angled towards the methyl group end of the propyne. While CH$_2$F$_2\cdots$propyne has $C_s$ symmetry, CH$_2$ClF$\cdots$propyne has $C_1$ symmetry, with the fluorine and chlorine atoms straddling the propyne. \vspace{1em} Investigation of four single $^{13}$C and the DC$\equiv$CCH$_3$ isotopologues in CH$_2$F$_2\cdots$propyne has allowed a detailed structural determination, while only the $^{35}$Cl and $^{37}$Cl isotopologues have so far been assigned for CH$_2$ClF$\cdots$propyne. Experimental data will be compared with {\em ab initio} results and with the analogous acetylene complexes, both of which have $C_s$ symmetry structures, with double C--H$\cdots\pi$ interactions.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleMICROWAVE SPECTROSCOPIC INVESTIGATIONS OF THE C--H$\cdots\pi$ CONTAINING COMPLEXES CH$_2$F$_2\cdots$PROPYNE AND CH$_2$ClF$\cdots$PROPYNEen_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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