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A Computational Study of the Reaction Cyanoacetylene and Cyano Radical Leading to 2-Butynedinitrile and Hydrogen Radical

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

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Abstract

The present work focuses on the characterization of the reaction between cyanoacetylene and cyano radical by electronic structure calculations of the stationary points along the minimum energy path. One channel, leading to C\(_{4}\)N\(_{2}\) (2-Butynedinitrile) + H, was selected due to the importance of its products. Using different ab initio methods, a number of stationary points of the potential energy surface were characterized. The energy values of these minima were compared in order to weight the computational costs in relation to chemical accuracy. The results of this works suggests that B2PLYP (and B2PLYPD3) gave a better description of the saddle point geometry, while B3LYP works better for minima.

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Acknowledgements

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). E.V.F.A. thanks the Dipartimento di Ingegneria Civile ed Ambientale of University of Perugia for allocated computing time. N.F.L. thanks Perugia University for financial support through the AMIS project (“Dipartimenti di Eccellenza-2018–2022”), also thanks the Dipartimento di Chimica, Biologia e Biotecnologie for funding under the program Fondo Ricerca di Base 2017. M.R. acknowledges the project “Indagini teoriche e sperimentali sulla reattività di sistemi di interesse astrochimico” funded with Fondo Ricerca di Base 2018 of the University of Perugia.

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Authors and Affiliations

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

    Emília Valença Ferreira de Aragão, Noelia Faginas-Lago, Luca Mancini & Nadia Balucani

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

    Emília Valença Ferreira de Aragão & Dimitrios Skouteris

  3. Dipartimento di Ingegneria Civile ed Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy

    Marzio Rosi

Authors
  1. Emília Valença Ferreira de Aragão
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  2. Noelia Faginas-Lago
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  3. Marzio Rosi
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  4. Luca Mancini
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  5. Nadia Balucani
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  6. Dimitrios Skouteris
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Correspondence to Emília Valença Ferreira de Aragão .

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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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Valença Ferreira de Aragão, E., Faginas-Lago, N., Rosi, M., Mancini, L., Balucani, N., Skouteris, D. (2020). A Computational Study of the Reaction Cyanoacetylene and Cyano Radical Leading to 2-Butynedinitrile and Hydrogen Radical. 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_51

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  • DOI: https://doi.org/10.1007/978-3-030-58808-3_51

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