Isomers in Interstellar Environments (I): The Case of Z- and E-Cyanomethanimine

Abstract

In this work, we present the results of our investigation into the chemistry of Z- and E-cyanomethanimine (HNCHCN), both of which are possible precursors to the nucleobase adenine. Ab initio quantum chemical calculations for a number of reactions with atomic hydrogen were carried out. We find that the reaction H + Z/E-HNCHCN leading both to H-addition as well as H${}_2$-abstraction proceed via similar short-range barriers with bimolecular rate coefficients on the order of $\sim 10^{-17}$ cm${}^3$ s${}^{-1}$. These results were then incorporated into astrochemical models and used in simulations of the giant molecular cloud G+0.693. The calculated abundances obtained from these models were compared with previous observational data and found to be in good agreement, with a predicted [Z/E] ratio of $\sim 3$ - somewhat smaller than the previously derived value of $6.1\pm 2.4$. We find that the [Z/E] ratio in our simulations is due mostly to ion-molecule destruction rates driven by the different permanent dipoles of the two conformers. Based on these results, we propose a general rule-of-thumb for estimating the abundances of isomers in interstellar environments.

The Astrophysical Journal, accepted: 17 pages, 9 figures, 7 tables

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