The Formation Of Glycolonitrile (HOCH2CN) From Reactions Of C+ With HCN And HNC On Icy Grain Mantles



Quantum chemical cluster calculations show that reactions of C+ with HCN or HNC embedded in the surface of an icy grain mantle can account for the formation of a recently detected molecule, glycolonitrile, which is considered to be an important precursor to ribonucleic compounds.

Reactions of cations deposited on ice mantles with minimal kinetic energy have been found theoretically to result in previously unknown pathways to significant organic compounds in protostellar systems and the interstellar medium. In density functional theory cluster calculations involving up to 24H2O, C+ reacts consistently with HCN embedded in ice to yield the neutral HOCHNC radical with no barrier, along with H3O+ as a byproduct.

If HOCHNC then reacts with H, three species can be formed: HOCH2CN (isocyanomethanol), HOCH2CN (glycolonitrile), and HOCHNCH. For the C+ + HNC reaction on ice, the HOCHCN and H2OCCN radicals form as intermediates, the first of which is another direct precursor to glycolonitrile via H addition. In addition to characterizing reaction pathways, predictions are provided of the vibrational and electronic spectra of the HCN and HNC starting clusters and the HOCHNC ice-bound intermediate.

David E. Woon

Comments: Accepted for publication in ApJ. 5 figures. Includes supplemental information (cartesian coordinates, energies, ZPE)
Subjects: Astrophysics of Galaxies (astro-ph.GA); Chemical Physics (physics.chem-ph)
Cite as: arXiv:2011.12226 [astro-ph.GA] (or arXiv:2011.12226v1 [astro-ph.GA] for this version)
Submission history
From: David Woon
[v1] Tue, 24 Nov 2020 17:25:46 UTC (783 KB)
Astrobiology, Astrochemistry,

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