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A Theoretical Investigation of the Reaction N(2D) + C6H6 and Implications for the Upper Atmosphere of Titan

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

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Abstract

The reaction between nitrogen atoms in their first electronically excited state 2D with benzene has been characterized by electronic structure calculations of the stationary points along the minimum energy path. According to this study, there are six open channels leading to C6H5N (phenylnitrene) + H, C6H4 + NH2, C5H5 (cyclopentadienyl) + HNC, C5H5CN + H, C5H4 + HCNH and C5H5N (pyridine) + CH. There is no barrier in the entrance channel, so that the N(2D) + C6H6 reaction is expected to be very fast also under the low temperature conditions of Titan, the massive moon of Saturn. The possible impact of the title reaction in the chemistry of the upper atmosphere of Titan, where benzene is present and atomic nitrogen in 2D state can be efficiently produced by a series of high-energy processes, is also discussed.

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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.

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Authors and Affiliations

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

    Nadia Balucani, Leonardo Pacifici, Adriana Caracciolo & Piergiorgio Casavecchia

  2. Scuola Normale Superiore, 56126, Pisa, Italy

    Dimitrios Skouteris

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

    Marzio Rosi

  4. CNR-ISTM, 06123, Perugia, Italy

    Marzio Rosi

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  1. Nadia Balucani
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Correspondence to Nadia Balucani .

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Editors and Affiliations

  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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Balucani, N., Pacifici, L., Skouteris, D., Caracciolo, A., Casavecchia, P., Rosi, M. (2018). A Theoretical Investigation of the Reaction N(2D) + C6H6 and Implications for the Upper Atmosphere of Titan. 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_53

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