Formation of the ALMA molecule HOCH2CN and related species from the reaction of C+ with HCN and HNC in icy grain mantles
Woon, David E.
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https://hdl.handle.net/2142/104254
Description
Title
Formation of the ALMA molecule HOCH2CN and related species from the reaction of C+ with HCN and HNC in icy grain mantles
Author(s)
Woon, David E.
Issue Date
2019-06-18
Keyword(s)
Astrochemistry and astrobiology in the age of Atacama Large Millimeter/submillimeter Array (ALMA)
Abstract
Density functional theory cluster calculations indicate that the intermediate HOCHNC readily forms when \chem{C^+} reacts with HCN embedded in the surface of an icy grain mantle. Subsequent H addition to HOCHNC yields the iscyano compound \chem{HOCH_2NC}. There is enough energy from the H addition for \chem{HOCH_2NC} to isomerize to \chem{HOCH_2CN} (glycolonitrile), an important prebiotic molecule that was recently detected with ALMA observations toward the solar-type protostellar source IRAS 16293-2422 B by Zeng et al. [MNRAS 2019, 484, L43]. It was found that H can also add to HOCHNC to form HOCHNCH without a barrier. The analogous reactions of \chem{C^+} with HNC in ice will also be discussed. Vibrational spectra of the various ice-bound reactants, intermediates, and products will be presented. The calculations were performed with B3LYP using aug-cc-pVDZ sets on C, N, and O and cc-pVDZ sets on H.
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