Abstract
Abstract Benzene and C 3 are both known to exist in the interstellar medium (ISM). Their reaction has been studied here in cryogenic matrices using Fourier transform infrared (FT-IR) absorption spectroscopy. The reaction produced a weakly bonded complex for which a C–C asymmetric stretch vibrational frequency in the C 3 unit is shifted to lower energy (vs. uncomplexed C 3 ) by 4.5 and 1.6 cm −1 in Ar and Kr matrices, respectively. The singlet potential surface of the C 3 + C 6 H 6 reaction was partially mapped using density functional theory (DFT) theory (B3LYP with 6-31G** and 6-311 + G**). Although thirteen stable products are predicted, only two agree satisfactorily with the observed small shift and the isotopomer frequencies of 13 C-substituted C 3 · C 6 H 6 complexes. Products formed by the rearrangement of the complex's components apparently have no (or very low) entrance barriers. Finally, a low energy reaction pathway has been computed for the production of a dehydrogenated PAH (with an indene framework) from the reaction of the complexed C 3 and C 6 H 6 moieties. Indene has been observed previously in the discharge reactions of benzene where C 3 has also been produced.
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