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Ab initio quantum chemical studies of reactions in astrophysical ices. 4. Reactions in ices involving HCOOH, CH~2~NH, HCN, HNC, NH~3~, and H~2~O by David E. Woon is a Physics and Astronomy article available to read on EtoBox.

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## Abstract Ice‐bound condensed‐phase reactions involving formic acid (HCOOH), methylenimine (CH~2~NH), hydrogen cyanide (HCN), hydrogen isocyanide (HNC), and ammonia (NH~3~) 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 NH~3~ to yield formamide (NH~2~CHO), reactions between CH~2~NH and HCN, HNC, NH~3~, and H~2~O, and the reaction of HCOOH and CH~2~NH to yield glycine (NH~2~CH~2~COOH). The most favorable process identified in this work is production of NH~2~CH(OH)~2~, the intermediate in the two‐step pathway from HCOOH and NH~3~ to NH~2~CHO, which is enhanced considerably when it occurs within ice but not to the extent that it is likely to occur unassisted

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Author

David E. Woon

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)