Journal
JOURNAL OF CHEMICAL SCIENCES
Volume 129, Issue 10, Pages 1571-1577Publisher
INDIAN ACAD SCIENCES
DOI: 10.1007/s12039-017-1367-2
Keywords
Classical ab initio dynamics; interstellar glycine
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Funding
- Department of Science and Technology, India [SB/FT/CS-053/2013]
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Formation of simple organic species such as glycine in the interstellar medium and transportation to earth via meteorites is considered to be a possible route for 'Origin of Life' on earth. Glycine formation has been proposed to occur via two different pathways involving formaldehyde () and methanimine () as key intermediates. In the second pathway, which is the topic of this paper, reacts with and forming neutral glycine. In a recent article (Nhlabatsi et al. in Phys. Chem. Chem. Phys. 18:375, 2016), detailed electronic structure calculations were reported for the reaction between , and , , and 4, forming glycine in the interstellar media. The presence of additional water molecule(s) for this reaction reduces reaction barrier - thus exhibiting a catalytic effect. This effect was described in terms of efficient proton transfer mediated by the additional water molecule through a relay transport mechanism. In the present article, we report ab initio classical trajectory simulations for the interstellar formation of glycine for the above mentioned reaction with and 2. The trajectories were generated on-the-fly over a density functional B3LYP/6-31++G(3df,2pd) potential energy surface. Our simulations indicate that the above proposed catalytic effect by the additional water molecule(s) may not be a classical effect.
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