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A Theoretical Investigation of the Reactions of N(\(^2\)D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan

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Computational Science and Its Applications – ICCSA 2022 Workshops (ICCSA 2022)

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Abstract

The reactions between acrylonitrile and two different reactive species, namely N(\(^2\)D) and the CN radical were investigated by performing accurate electronic structure calculations with the aim to unveil the most important aspects of the Potential Energy Surfaces. For each reaction, several product channels involving the elimination of H atoms were identified, allowing the formation of different radical species, depending on the initial site of attack. Both reactions appears to be exothermic and without an entrance barrier, suggesting their possible efficient role in the nitrogen-rich chemistry of the atmosphere of Titan.

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Acknowledgements

This work was supported by the Italian Space Agency (ASI, DC-VUM-2017-034, Grant n\(^\circ \)2019-3 U.O Life in Space). This project has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska Curie grant agreement No 811312 for the project “Astro-Chemical Origins” (ACO). The authors thank the Herla Project - Università degli Studi di Perugia (http://www.hpc.unipg.it/hosting/vherla/vherla.html) for allocated computing time. The authors thank the Dipartimento di Ingegneria Civile ed Ambientale of the University of Perugia for allocated computing time within the project “Dipartimenti di Eccellenza 2018-2022”.

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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 & Gianmarco Vanuzzo

  2. Master-tec srl, Via Sicilia 41, 06128, Perugia, Italy

    Emília Valença Ferreira de Aragão

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  1. Luca Mancini
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  2. Emília Valença Ferreira de Aragão
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  3. Gianmarco Vanuzzo
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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. Østfold University College, Halden, Norway

    Sanjay Misra

  4. University of Minho, Braga, Portugal

    Ana Maria A. C. Rocha

  5. University of Cagliari, Cagliari, Italy

    Chiara Garau

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Mancini, L., de Aragão, E.V.F., Vanuzzo, G. (2022). A Theoretical Investigation of the Reactions of N(\(^2\)D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan. In: Gervasi, O., Murgante, B., Misra, S., Rocha, A.M.A.C., Garau, C. (eds) Computational Science and Its Applications – ICCSA 2022 Workshops. ICCSA 2022. Lecture Notes in Computer Science, vol 13378. Springer, Cham. https://doi.org/10.1007/978-3-031-10562-3_18

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