Statistics – Applications
Scientific paper
Jun 2011
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..conferj03h&link_type=abstract
"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec
Statistics
Applications
Radicals And Ions
Scientific paper
C-H bond activation of small hydrocarbons is of importance in chemistry and industrial applications. La(C_3H_2) was formed by the reaction of laser-ablated La atoms and propyne (C_3H_4) in supersonic molecular beams. Two isomers of La(C_3H_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_3D_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 ^1A ← ^2A,and that of La(CCCH_2)isomer is ^1A' ← ^2A'. C-H bond activation of small hydrocarbons is of importance in chemistry and industrial applications. La(C_3H_2) was formed by the reaction of laser-ablated La atoms and propyne (C_3H_4) in supersonic molecular beams. Two isomers of La(C_3H_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_3D_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 ^1A ← ^2A and will be discussed with aid of B3LYP/SDD calculations and Franck-Condon vibrational analysis.
Hewage Dilrukshi
Roudjane Mourad
Yang Dong-Sheng
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