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A Computational Study on the Insertion of N(2D) into a C—H or C—C Bond: The Reactions of N(2D) with Benzene and Toluene and Their Implications on the Chemistry of Titan

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

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Abstract

The reactions between nitrogen atoms in their first electronically excited state 2D with benzene and toluene have been characterized by electronic structure calculations of the stationary points along the minimum energy path. We focused our attention, in particular, to the channels leading to the imidogen radical for the first reaction implying the insertion of nitrogen into a C—H bond and to the NCH3 radical for the second reaction implying the insertion of nitrogen into a C—C bond. The minima along these reaction paths have been characterized using different ab initio methods in order to find a reasonable compromise between chemical accuracy and computational costs. Our results suggest that, while for geometry optimizations even relatively low level calculations are adequate, for energies higher level of calculations are necessary in order to obtain accurate quantitative results, in particular when strong correlation effects are present.

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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. We acknowledge the Italian Space Agency for co-funding the Life in Space Project (ASI N. 2019-3-U.O). SF and MR acknowledge 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. M.R. thanks the Dipartimento di Ingegneria Civile e 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 Ingegneria Civile e Ambientale, Università degli Studi di Perugia, 06125, Perugia, Italy

    Marzio Rosi & Stefano Falcinelli

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

    Leonardo Pacifici, Adriana Caracciolo, Piergiorgio Casavecchia & Nadia Balucani

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

    Dimitrios Skouteris

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  1. Marzio Rosi
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  2. Leonardo Pacifici
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  3. Dimitrios Skouteris
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  5. Piergiorgio Casavecchia
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Correspondence to Marzio Rosi .

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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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Rosi, M. et al. (2020). A Computational Study on the Insertion of N(2D) into a C—H or C—C Bond: The Reactions of N(2D) with Benzene and Toluene and Their Implications on the 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_54

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  • DOI: https://doi.org/10.1007/978-3-030-58808-3_54

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