Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH2NH, HCN, HNC, NH3, and H2O

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Abstract

Ice-bound condensed-phase reactions involving formic acid (HCOOH), methylenimine (CH2NH), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), and ammonia (NH3) were investigated in order to characterize possible pathways to larger organic species that are efficient at the cold temperatures prevalent in cometary nuclei and the interstellar medium. Previous laboratory and computational modeling has demonstrated that reactions between some closed-shell species can be significantly enhanced when they occur within a matrix of water ice. Certain key reactions can occur at temperatures under 100 K, in spite of having gas phase barriers that may be 30 kcal/mol or higher. The present study considered one- and two-step reactions of HCOOH and NH3 to yield formamide (NH2CHO), reactions between CH2NH and HCN, HNC, NH3, and H2O, and the reaction of HCOOH and CH2NH to yield glycine (NH2CH2COOH). The most favorable process identified in this work is production of NH2CH(OH)2, the intermediate in the two-step pathway from HCOOH and NH3 to NH2CHO, which is enhanced considerably when it occurs within ice but not to the extent that it is likely to occur unassisted at temperatures below 100 K.

Original languageEnglish (US)
Pages (from-to)226-235
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume88
Issue number1
DOIs
StatePublished - Mar 12 2002
Externally publishedYes

Keywords

  • Cluster reactions
  • Condensed phase reactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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