Physics – Chemical Physics
Scientific paper
May 2005
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005jchph.122r4308t&link_type=abstract
Journal of Chemical Physics, Volume 122, Issue 18, pp. 184308-184308-7 (2005).
Physics
Chemical Physics
1
Radio-Frequency And Microwave Spectra, Rotation, Vibration, And Vibration-Rotation Constants, Rotational Analysis
Scientific paper
The rotational spectra of the three carbon chain molecules vinyldiacetylene (hex-1-ene-3,5-diyne, C6H4), vinyltriacetylene (oct-1-ene-3,5,7-triyne, C8H4), and its cyano analog vinylcyanodiacetylene (1-cyanohex-5-ene-1,3-diyne, C7H3N) have been observed for the first time by Fourier transform microwave spectroscopy of a supersonic molecular beam. The molecules were observed as products of an electrical discharge through selected precursor mixtures: ethylene/diacetylene and vinylacetylene/diacetylene for the pure hydrocarbon molecules and vinylacetylene/cyanoacetylene for vinylcyanodiacetylene. The measurements yield precise sets of rotational constants that compare very well with theoretical constants obtained by quantum chemical calculations at the B3LYP/cc-pVTZ level of theory. Since these three carbon chains are similar in structure and composition to known astronomical molecules and because of their significant polarity, all three are candidates for radio astronomical detection.
Dudek John B.
McCarthy Mary C.
Thaddeus Patrick
Thorwirth Sven
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