Articles written in Journal of Chemical Sciences

    • Classical dynamics simulations of interstellar glycine formation via CH₂ = NH + CO + H₂O reaction


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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 (HCHO) and methanimine (CH₂ = NH) as key intermediates. In the second pathway, which is the topic of this paper, CH₂ = NH reacts with CO and H₂O forming neutral glycine. In a recent article (Nhlabatsi et al. in Phys. Chem. Chem. Phys. 18:375–381, 2016), detailed electronic structure calculations were reported for the reaction between CH₂ = NH, CO and (H₂O)n, n = 1, 2, 3, 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 thepresent article, we report ab initio classical trajectory simulations for the interstellar formation of glycine for the above mentioned reaction with n = 1 and 2. The trajectories were generated on-the-fly over a density functionalB3LYP/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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