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Title: EXPERIMENTAL AND COMPUTATIONAL STUDIES OF THE FORMATION MECHANISM OF PROTONATED INTERSTELLAR DIAZINES

Studies of interstellar chemistry have grown in number and complexity by both observations and laboratory measurements, and nitrogen-containing aromatics have been implicated as important interstellar molecules. In this paper, the gas-phase collision induced dissociation (CID) processes of protonated pyridazine (1,2-diazine), pyrimidine (1,3-diazine), and pyrazine (1,4-diazine) cations (C{sub 4}H{sub 5}N{sub 2} {sup +}) are investigated in detail both experimentally and theoretically. The major neutral loss for all three CID processes is HCN, leading to the formation of C{sub 3}H{sub 4}N{sup +} isomers; our density functional theory (DFT) calculations support and elucidate our experimental results. The formation of C{sub 3}H{sub 4}N{sup +} isomers from the reaction of abundant interstellar acrylonitrile (CH{sub 2}CHCN) and H{sup +}is also studied employing DFT calculations. Our results lead to a novel mechanism for interstellar protonated diazine formation from the consecutive reactions of CH{sub 2}CHCN+ H{sup +} + HCN. Moreover, our results motivate the continuing search for interstellar C{sub 3}H{sub 4}N{sup +} isomers as well as polycyclic aromatic N-containing hydrocarbons (PANHs)
Authors:
; ;  [1] ;  [2]
  1. Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309 (United States)
  2. Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, CO 80309 (United States)
Publication Date:
OSTI Identifier:
22364640
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 798; Journal Issue: 2; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ACRYLONITRILE; AROMATICS; DENSITY FUNCTIONAL METHOD; HYDROCARBONS; HYDROCYANIC ACID; INTERSTELLAR SPACE; ISOMERS; MOLECULES; NITROGEN; PLANETS; PYRIMIDINES; SATELLITE ATMOSPHERES; SATELLITES