Experimental and computational studies of the formation mechanism of protonated interstellar diazines

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Abstract

Studies of interstellar chemistry have grown in number and complexity by both observations and laboratory measurements, and nitrogen-containing aromatics have been implicated as important interstellar molecules. In this paper, the gas-phase collision induced dissociation (CID) processes of protonated pyridazine (1,2-diazine), pyrimidine (1,3-diazine), and pyrazine (1,4-diazine) cations (C4H5N2+) are investigated in detail both experimentally and theoretically. The major neutral loss for all three CID processes is HCN, leading to the formation of C3H4N+ isomers; our density functional theory (DFT) calculations support and elucidate our experimental results. The formation of C3H4N+ isomers from the reaction of abundant interstellar acrylonitrile (CH2CHCN) and H+is also studied employing DFT calculations. Our results lead to a novel mechanism for interstellar protonated diazine formation from the consecutive reactions of CH2CHCN+ H+ + HCN. Moreover, our results motivate the continuing search for interstellar C3H4N+ isomers as well as polycyclic aromatic N-containing hydrocarbons (PANHs).

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Wang, Z. C., Cole, C. A., Snow, T. P., & Bierbaum, V. M. (2015). Experimental and computational studies of the formation mechanism of protonated interstellar diazines. Astrophysical Journal, 798(2). https://doi.org/10.1088/0004-637X/798/2/102

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