http://arxiv.org/abs/2011.12226
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 24H$_2$O, C$^+$ reacts consistently with HCN embedded in ice to yield the neutral HOCHNC radical with no barrier, along with H$_3$O+ as a byproduct. If HOCHNC then reacts with H, three species can be formed: HOCH$_2$CN (isocyanomethanol), HOCH$_2$CN (glycolonitrile), and HOCHNCH. For the C$^+$ + HNC reaction on ice, the HOCHCN and H$_2$OCCN 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.
D. Woon
Wed, 25 Nov 2020
49/65
Comments: Accepted for publication in ApJ. 5 figures. Includes supplemental information (cartesian coordinates, energies, ZPE)