Reactions of phenylacetylene cations with HCN are good model systems for the growth of nitrogen containing aromatic species in interstellar space, and therefore as potential candidates for the carrier species for the diffuse interstellar bands.  We have completed a thorough study of the energetics and geometries of potential reactions of phenylacetylene with both one HCN and with two HCNs using the B3LYP/6-311++ G** model chemistry and the Gaussian 09 suite of programs.  We present the results of these calculations, along with analysis of trends in geometries and energies of the resultant species.

Computational studies of reactions of phenylacetylene cations with HCN and (HCN)<sub>2</sub>

246th National Meeting (2013)

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Computational studies of reactions of phenylacetylene cations with HCN and (HCN)2

Computational studies of reactions of phenylacetylene cations with HCN and (HCN)₂