Using pulsed jet chirped-pulse, and cavity-based Fourier transform microwave spectroscopies over 900 transitions have been recorded for the title molecule in the 1-4 GHz and 8-18 GHz regions. The C1, C2 and C3 carbon-13 species have been observed in natural abundance allowing a substitution structure for the CCC backbone to be determined. Nearly all the transitions observed were either a-type R branches or b-type Q branches. No c-type transitions were observed consistent with only the trans conformer being present under our experimental conditions. The χaa, χbb, χcc and χab components of the iodine nuclear quadrupole coupling tensor have been determined. Of note, several forbidden, Δ J ± 2 transitions, and one Δ J ± 3 transition were observed with quite reasonable intensity. These observations have been rationalized through considerations of near degeneracies between energy levels connected via a large χab value (≈1 GHz).
Bibliographical noteFunding Information:
This work has been supported by a National Science Foundation Chemistry Research Instrumentation and Facilities: Instrument Development (CRIF:ID) award, CHE-0820833, and also a University of North Texas Faculty Research Grant. Calculations were performed on a cluster purchased with funds from NSF CHE-0741936.
- Rotational spectroscopy