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Classical dynamics simulations of interstellar glycine formation via \(\hbox {CH}_{2} = \hbox {NH} + \hbox {CO} + \hbox {H}_{2}\hbox {O}\) reaction

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Abstract

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 (\(\hbox {HCHO}\)) and methanimine (\(\hbox {CH}_{2} = \hbox {NH}\)) as key intermediates. In the second pathway, which is the topic of this paper, \(\hbox {CH}_{2} = \hbox {NH}\) reacts with \(\hbox {CO}\) and \(\hbox {H}_{2} \hbox {O}\) 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 \(\hbox {CH}_{2} = \hbox {NH}\), \(\hbox {CO}\) and \((\hbox {H}_{2} \hbox {O})_n\), \(n = 1, 2, 3\), 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 the present 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 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.

Graphical Abstract

Synopsis: Glycine formation in the interstellar media via the \(\hbox {CH}_{2} = \hbox {NH} + \hbox {CO} + \hbox {H}_{2} \hbox {O}\) reaction was investigated by classical chemical dynamics simulations. This reaction has a large barrier which reduces in presence of additional water molecules. Our simulations indicate that the proposed catalytic effect by the additional water molecules may not be a classical effect.

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Acknowledgements

Funding from Department of Science and Technology, India, through grant number SB/FT/CS-053/2013 is acknowledged. Part of the simulations were carried out in C-DAC (NPSF) Computational facility, Pune, India.

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  1. Department of Chemistry, Indian Institute of Technology Jodhpur, Jodhpur, Rajasthan, 342 011, India

    Yogeshwaran Krishnan, Allen Vincent & Manikandan Paranjothy

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  1. Yogeshwaran Krishnan
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Correspondence to Manikandan Paranjothy.

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Krishnan, Y., Vincent, A. & Paranjothy, M. Classical dynamics simulations of interstellar glycine formation via \(\hbox {CH}_{2} = \hbox {NH} + \hbox {CO} + \hbox {H}_{2}\hbox {O}\) reaction. J Chem Sci 129, 1571–1577 (2017). https://doi.org/10.1007/s12039-017-1367-2

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