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Formation of Nitrogen-Bearing Organic Molecules in the Reaction NH + C2H5: A Theoretical Investigation and Main Implications for Prebiotic Chemistry in Space

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Computational Science and Its Applications – ICCSA 2018 (ICCSA 2018)

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Abstract

The synthesis of nitrogen-containing organic molecules is a crucial step in prebiotic chemistry, as they are potential precursors of important biological molecules such as nucleobases and amino acids. In this respect, unsaturated species like nitriles (containing a –CN group) or imines (containing a carbon–nitrogen double bond) are particularly interesting because the presence of an unsaturated bond allows for further evolution. Interestingly, simple species belonging to both nitrile and imine families have been detected in the interstellar medium and in the upper atmosphere of Titan. In this contribution, the reaction between the imidogen radical (NH) and ethyl radical (C2H5) is investigated from a theoretical point of view to establish whether it can form product species with a novel C-N bond. According to the present electronic structure calculations of the stationary points of the C2H6N potential energy surface, the NH + C2H5 reaction is a viable route of formation of methanimine and ethanimine, that is, two N-containing molecules already detected in the interstellar medium.

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Acknowledgments

This work has been supported by MIUR “PRIN 2015” funds, project “STARS in the CAOS (Simulation Tools for Astrochemical Reactivity and Spectroscopy in the Cyberinfrastructure for Astrochemical Organic Species)”, Grant Number 2015F59J3R. DS wishes to thank the Italian Ministero dell’Istruzione, Università e Ricerca (MIUR_FFABR17_SKOUTERIS) and the Scuola Normale Superiore (SNS_RB_SKOUTERIS) for financial support. Partially supported also by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program, for the Project “The Dawn of Organic Chemistry” (DOC), grant agreement No 741002.

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Authors and Affiliations

  1. Dipartimento di Ingegneria Civile e Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy

    Marzio Rosi & Stefano Falcinelli

  2. CNR-ISTM, 06123, Perugia, Italy

    Marzio Rosi

  3. Scuola Normale Superiore, 56126, Pisa, Italy

    Dimitrios Skouteris

  4. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123, Perugia, Italy

    Piergiorgio Casavecchia & Nadia Balucani

  5. Université Grenoble Alpes, IPAG, 38000, Grenoble, France

    Cecilia Ceccarelli & Nadia Balucani

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  1. Marzio Rosi
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  2. Dimitrios Skouteris
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Correspondence to Marzio Rosi .

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  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  3. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  5. Polytechnic University of Bari, Bari, Italy

    Carmelo M. Torre

  6. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  7. Monash University, Clayton, Victoria, Australia

    David Taniar

  8. Kyushu Sangyo University, Fukuoka shi, Fukuoka, Japan

    Bernady O. Apduhan

  9. Politecnico di Bari, Bari, Italy

    Eufemia Tarantino

  10. Myongji University, Yongin, Korea (Republic of)

    Yeonseung Ryu

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Rosi, M., Skouteris, D., Casavecchia, P., Falcinelli, S., Ceccarelli, C., Balucani, N. (2018). Formation of Nitrogen-Bearing Organic Molecules in the Reaction NH + C2H5: A Theoretical Investigation and Main Implications for Prebiotic Chemistry in Space. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2018. ICCSA 2018. Lecture Notes in Computer Science(), vol 10961. Springer, Cham. https://doi.org/10.1007/978-3-319-95165-2_54

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