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A Theoretical Investigation of the Reactions of N(2D) with Small Alkynes and Implications for the Prebiotic Chemistry of Titan

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Computational Science and Its Applications – ICCSA 2020 (ICCSA 2020)

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Abstract

The reactions between atomic nitrogen, in its first electronically excited state (2D), and two different hydrocarbons, methyl acetylene and acetylene, have been analyzed by performing electronic structure calculations of the potential energy surface. For each reaction, H-displacement channels leading to cyclic molecular products have been identified, together with an H2 elimination channel for the reaction N(2D) + acetylene and a methyl (CH3) loss channel for the N(2D) + methylacetylene reaction. Since both reactions have been found to be exothermic and without an entrance barrier, we suggest that they are fast and efficient under the conditions of the upper atmosphere of Titan. These data will be used to perform kinetic calculations and will be compared with detailed experimental results in future work.

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Acknowledgments

This research was supported by the Italian Space Agency (ASI, DC-VUM-2017-034, Grant no 2019-3 U.O Life in Space).

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Authors and Affiliations

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

    Luca Mancini, Emília Valença Ferreira de Aragão & Nadia Balucani

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

    Marzio Rosi

  3. Master-Up, Via Sicilia 41, 06128, Perugia, Italy

    Emília Valença Ferreira de Aragão & Dimitrios Skouteris

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  1. Luca Mancini
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  2. Emília Valença Ferreira de Aragão
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  3. Marzio Rosi
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  4. Dimitrios Skouteris
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  5. Nadia Balucani
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Correspondence to Luca Mancini .

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Editors and Affiliations

  1. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  2. University of Basilicata, Potenza, Potenza, Italy

    Beniamino Murgante

  3. Chair- Center of ICT/ICE, Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Clayton School of Information Technology, Monash University, Clayton, VIC, Australia

    David Taniar

  7. Department of Information Science, Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  8. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  9. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

  10. Polytechnic University of Bari, Bari, Italy

    Carmelo Maria Torre

  11. Department of Neurology, University of Massachusetts Medical School, Worcester, MA, USA

    Yeliz Karaca

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Mancini, L., de Aragão, E.V.F., Rosi, M., Skouteris, D., Balucani, N. (2020). A Theoretical Investigation of the Reactions of N(2D) with Small Alkynes and Implications for the Prebiotic Chemistry of Titan. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2020. ICCSA 2020. Lecture Notes in Computer Science(), vol 12251. Springer, Cham. https://doi.org/10.1007/978-3-030-58808-3_52

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