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dc.creatorHewage, Dilrukshien_US
dc.creatorRoudjane, Mouraden_US
dc.creatorYang, Dong-Shengen_US
dc.creatorHewage, Dilrukshien_US
dc.creatorRoudjane, Mouraden_US
dc.creatorYang, Dong-Shengen_US
dc.date.accessioned2011-07-12T17:29:33Z
dc.date.available2011-07-12T17:29:33Z
dc.date.issued2011en_US
dc.identifier2011-RJ-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/49389
dc.descriptionAuthor Institution: Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055; Department of Chemistry, University of Kentucky, Lexington, KY 40506-0055en_US
dc.description.abstractC-H bond activation of small hydrocarbons is of importance in chemistry and industrial applications. La(C$_3$H$_2$) was formed by the reaction of laser-ablated La atoms and propyne (C$_3$H$_4$) in supersonic molecular beams. Two isomers of La(C$_3$H$_2$) were detected for the first time by mass-analyzed threshold ionization (MATI) spectroscopy. From the MATI spectra, the two isomers exhibit origin bands at 42953(5) and 43609(5) cm$^{-1}$ and vibrational intervals of 425 and 535 cm$^{-1}$, respectively. They were identified as La(CCCH$_2$) formed from 1,3-dehydrogantion and La(HCCCH) formed by 3,3-dehydrogenation and were confirmed by measurements with deuterium substituted propyne (C$_3$D$_4$) as the precursor. The 1,3-dehydrogenated complex shows a higher ionization energy and larger metal-ligand stretching frequencies than the 3,3-dehydrogenated species. Based on DFT/B3LYP calculations, the electronic transitions responsible for the observed MATI spectrum of La(HCCCH)isomer is $^1$A $\leftarrow$ $^2$A,and that of La(CCCH$_2$)isomer is $^1$A$^{\prime}$ $\leftarrow$ $^2$A$^{\prime}$. C-H bond activation of small hydrocarbons is of importance in chemistry and industrial applications. La(C$_3$H$_2$) was formed by the reaction of laser-ablated La atoms and propyne (C$_3$H$_4$) in supersonic molecular beams. Two isomers of La(C$_3$H$_2$) were detected for the first time by mass-analyzed threshold ionization (MATI) spectroscopy. From the MATI spectra, the two isomers exhibit origin bands at 42959(5) and 43614(5) cm$^{-1}$ and vibrational intervals of 468/540 and 407/448 cm$^{-1}$, respectively. They were identified as La(CCCH$_2$) formed from 1,3-dehydrogantion and La(HCCCH) formed by 3,3-dehydrogenation and were confirmed by measurements with deuterium substituted propyne (C$_3$D$_4$) as the precursor. The 1,3-dehydrogenated complex shows a higher ionization energy and larger metal-ligand stretching frequencies than the 3,3-dehydrogenated species. The electronic transitions responsible for the observed MATI spectra of both isomers are $^1$A $\leftarrow$ $^2$A and will be discussed with aid of B3LYP/SDD calculations and Franck-Condon vibrational analysis.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleOBSERVATION OF TWO La(C$_3$H$_2$) ISOMERS FORMED BY DEHYDROGENATION OF PROPYNEOBSERVATION OF TWO La(C$_3$H$_2$) ISOMERS FORMED BY DEHYDROGENATION OF PROPYNEen_US
dc.typeArticleen_US


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