March 2025
Propargyl Radical

The planar propargyl radical CH2CCH was discovered by Agúndez and co-workers and reported in 2021. The molecule was detected toward the molecule-rich source TMC-1 using the Yebes 40m telescope. In the initial study, a cluster of hyperfine components of the 20,2–10,1 rotational transition of CH2CCH were identified. In 2022, Agúndez and co-workers reported additional observations using the IRAM 30m telescope of ten hyperfine components of the 50,5–40,4 rotational transition to confirm the detection.

Researcher Links
M Agúndez
C Cabezas
B Tercero
N Marcelino
JD Gallego
P de Vicente
J Cernicharo

Agúndez et al. noted that propargyl radicalis very abundant toward TMC-1 and is likely to serve as a precursor to benzene and other compounds. Zhao and co-workers demonstrated that two propargyl radicals can react to form benzene and three other C6H6 isomers. Byrnes and co-workers performed modeling studies of possible formation pathways to CH2CCH under interstellar conditions.

The propargyl radical has unpaired electron character on both of the terminal carbon atoms of its three-carbon backbone, as shown in the orbital plot below. While much of the character is on the planar carbon to which two hydrogen atoms are bonded, some of it is also on one of the acetylenic carbon atoms. That means that hydrogen can add to either of these two carbon atoms, yielding CH3CCH (methyl acetylene = propyne) or H2CCCH2 (propadiene = allene). The coupling diagrams show that there is resonance between two ways that the π bonding can occur.


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