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.
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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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