Detection of deuterated methylcyanoacetylene, CH2DC3N, in TMC-1

We report the first detection in space of the single deuterated isotopologue of methylcyanoacetylene, CH2DC3N. A total of 15 rotational transitions, with J = 8–12 and Ka = 0 and 1, were identified for this species in TMC-1 in the 31.0–50.4 GHz range using the Yebes 40 m radio telescope. The observed frequencies were used to derive for the first time the spectroscopic parameters of this deuterated isotopologue. We derive a column density of (8.0 ± 0.4)×1010 cm−2. The abundance ratio of CH3C3N to CH2DC3N is ∼22. We also theoretically computed the principal spectroscopic constants of 13C isotopologues of CH3C3N and CH3C4H and those of the deuterated isotopologues of CH3C4H for which we could expect a similar degree of deuteration enhancement. However, we have not detected either CH2DC4H or CH3C4D, nor any 13C isotopologues. The different observed deuterium ratios in TMC-1 are reasonably accounted for by a gas-phase chemical model where the low temperature conditions favour deuteron transfer through reactions with H2D+.