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- Title
Reaction Between CH and HCCN: A Theoretical Approach to Acrylonitrile Formation in the Interstellar Medium.
- Authors
Shivani; Misra, Alka; Tandon, Poonam
- Abstract
Acrylonitrile (CHCHCN) was first detected in dense molecular cloud SgrB2. The synthesis of this interstellar molecule is reported to be quite difficult. Therefore, in the present work an attempt has been made to explore the possibility of formation of acrylonitrile from some simple molecules and radicals detected in interstellar space by radical-radical interaction scheme, both in the gas phase and in the icy grains. All calculations are performed using quantum chemical methods with density functional theory (DFT) at the B3LYP/6-311G (d,p) level and Møller-Plesset perturbation theory at the MP2/6-311G (d,p) level. In the discussed chemical pathway, the reaction is found to be totally exothermic and barrier less giving rise to a high probability of acrylonitrile formation in Interstellar space.
- Subjects
ACRYLONITRILE; CHEMICAL reactions; MOLECULAR clouds; INTERSTELLAR molecules; DENSITY functional theory; REACTION mechanisms (Chemistry)
- Publication
Origins of Life & Evolution of the Biosphere, 2014, Vol 44, Issue 2, p143
- ISSN
0169-6149
- Publication type
Article
- DOI
10.1007/s11084-014-9373-6