Alkaline and alkaline-earth cyanoacetylides: A combined theoretical and rotational spectroscopic investigation

Carlos Cabezas (1, 2) , Carmen Barrientos (2) , Antonio Largo (2) , Jean-Claude Guillemin (3) , José Cernicharo (1) , E. R. Alonso (1)

1 CSIC - Spanish National Research Council
2 UVa - Universidad de Valladolid [Valladolid]
3 ISCR - Institut des Sciences Chimiques de Rennes

The metallic cyanoacetylides LiCN, NaCN, MgCN and CaCN have been investigated by combined spectroscopy measurements and theoretical calculations. The theoretical calculations predict for the four species that the linear isomer with formula MCCCN (M= Li, Na, Mg and Ca) is the most stable one. We used the laser ablation molecular beam Fourier transform microwave spectroscopy to synthesize these species by the reaction of metal vapors, produced by laser ablation, and the 3-bromo-2-propynenitrile (BrCCCN). The pure rotational spectra were observed by Fourier transform microwave spectroscopy in the 2-18 GHz frequency region only for LiCCCN and NaCCCN, while no spectral signatures for MgCCCN and CaCCCN could be detected. Finally, we have searched for LiCCCN and NaCCCN species towards the carbon-rich evolved star IRC + 10216 but only upper limits to their abundances have been obtained.

Domains: Chemical Sciences

Carlos Cabezas, Carmen Barrientos, Antonio Largo, Jean-Claude Guillemin, José Cernicharo, et al.. Alkaline and alkaline-earth cyanoacetylides: A combined theoretical and rotational spectroscopic investigation. Journal of Chemical Physics, 2019, 151 (5), pp.054312. ⟨10.1063/1.5110670⟩. ⟨hal-02278390⟩