Combined spectroscopy measurements and theoretical calculations bring to light a first investigation of a metallic cyanoacetylide, AlC3N, using laser ablation molecular beam Fourier transform microwave spectroscopy. This molecule was synthesized in a supersonic expansion by the reaction of aluminum vapour with C3N, produced from solid aluminum rods and BrCCCN in a newly constructed ablation-heating nozzle device. A set of accurate rotational and 27Al and 14N nuclear quadrupole coupling constants have been determined from the analysis of the rotational spectrum and compared with those predicted in a high-level ab initio study, conducting to the assignment of the observed species to linear AlCCCN. We have searched for this species towards the carbon-rich evolved star IRC + 10216 but only an upper limit to its abundance has been obtained.
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See supplementary material at http://dx.doi.org/10.1063/1.4894501 for Table S1, with the anharmonic vibrational frequencies and IR intensities for AlCCCN evaluated at the MP2/aug-cc-pVTZ level and Figure S1, with the contour maps of the Laplacian distribution of the electron density for the AlCN, AlCCCN, and AlCCH species.
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