Density functional theory cluster calculations at the B3LYP/MVDZ level indicate that the intermediate radical HOCHNC readily forms when C+ ions react with HCN embedded in icy grain mantles. A H atom with the appropriate spin can combine with HOCHCN to form either the isocyano compound HOCH2NC or HOCHNCH with no barrier. There is sufficient energy from the H addition for HOCH2NC to isomerize to HOCH2CN, glycolonitrile, which was detected recently for the first time toward the solar-type protostellar source IRAS 16293-2422 B by Zeng et al. (MNRAS 2019, 484, L43). Vibrational spectra of the various reactants, intermediates, and products will be presented and analyzed. If time permits, the analogous reaction of C+ with HNC on ice will also be discussed.

Theoretical study of the formation of glycolonitrile on icy grain mantles from the reaction of C+ and HCN

2019 Fall National Meeting

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