On the reaction of simple atoms and ions with ethylene and acetylene on dust surfaces in the ISM Reetu Reetu and Anthony J. H. M. Meijer University of Sheffield, UK The most abundant elements in the ISM are H and He with small contribution of biogenic elements such as O, C, and N. The combination of these elements leads to the formation of small, large, and complex organic molecules. Formation of CO, CH+ , C2H2 , C2H4 and other small organic molecules has been reported in the cold dense clouds. Accumulations of these atoms and molecules may lead to the formation of species such as CH3OH, H2CCHOH, CH3 CHO, and their tautomers by their reactions on dust surfaces. Detection of these species has attracted special attention because they play an important role in astrobiology. In particular, acetaldehyde and ethylene oxide are key raw materials for the formation of amino acids, which are key for life. However, the abundance of these molecules depends upon the physical and chemical environment of the ISM. Therefore, it is important to investigate how the environment affects their formation pathways. Building on reports in the literature,2-5 we report density functional theory (DFT) calculations on the reactions of O, O+, C, and C+ with ethylene and acetylene in the gas phase, on coronene as a model PAH, as well as on a model dust surface (bi-layer graphite surface). Our calculations show that the dust surface influences the barriers towards tautomerisation and promotes the formation of specific isomers. References 1. T. W. Hartquist and D. A. Williams, The molecular astrophysics of stars and galaxies, Oxford, University Press, 1998, vol. 4. 2. B. Fu, Y.-C. Han, J. M. Bowman, F. Leonori, N. Balucani, L. An-gelucci, A. Occhiogrosso, R. Petrucci and P. Casavecchia, JCP, 2012, 137, 22A532. 3. F. Talotta, S. Morisset, N. Rougeau, D. Lauvergnat and F. Agostini, JPC A, 2021, 125, 6075–6088. 4. B. J. Smith, M. T. Nguyen, W. J. Bouma and L. Radom, JACS, 1991, 113, 6452–6458. 5. Trung Ngoc Le, Hwa-yu Lee, Alexander M. Mebel, and Ralf I. Kaiser, JPC. A 2001, 105, 1847-1856.
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