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A Computational Study on the Attack of Nitrogen and Oxygen Atoms to Toluene

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Computational Science and Its Applications – ICCSA 2021 (ICCSA 2021)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 12953))

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Abstract

The interaction between nitrogen atoms in their first electronically excited state 2D and oxygen atoms in their ground state 3P or in the first electronically excited state 1D with toluene has been characterized by electronic structure calculations. We focused our attention, in particular, on the different sites of attack of nitrogen or oxygen to toluene using different methods. Our results suggest that, while for geometry optimizations DFT methods are adequate and different DFT methods provide comparable results, in order to compute accurate energies higher level of calculations, as CCSD(T), are necessary, in particular when strong correlation effects are present.

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Acknowledgments

We acknowledge the MUR (Ministero dell’Università e della Ricerca) for “PRIN 2017” funds, project “Modeling and Analysis of carbon nanoparticles for innovative applications Generated dIrectly and Collected DUring combuSTion (MAGIC DUST)”, Grant Number 2017PJ5XXX. SF and MR acknowledge the project “Indagini teoriche e sperimentali sulla reattività di sistemi di interesse astrochimico” funded with Fondo Ricerca di Base of the University of Perugia. MR thanks the Department of Civil and Environmental Engineering 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. Department of Civil and Environmental Engineering, University of Perugia, 06125, Perugia, Italy

    Marzio Rosi & Stefano Falcinelli

  2. Department of Chemistry, Biology and Biotechnologies, University of di Perugia, 06123, Perugia, Italy

    Piergiorgio Casavecchia, Nadia Balucani, Pedro Recio, Adriana Caracciolo & Gianmarco Vanuzzo

  3. Master-Tec, 06128, Perugia, Italy

    Dimitrios Skouteris

  4. Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, 20131, Milano, Italy

    Carlo Cavallotti

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  1. Marzio Rosi
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  2. Stefano Falcinelli
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  9. Carlo Cavallotti
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Corresponding author

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. Covenant University, Ota, Nigeria

    Sanjay Misra

  4. University of Cagliari, Cagliari, Italy

    Chiara Garau

  5. University of Cagliari, Cagliari, Italy

    Ivan Blečić

  6. Monash University, Clayton, VIC, Australia

    David Taniar

  7. 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

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Rosi, M. et al. (2021). A Computational Study on the Attack of Nitrogen and Oxygen Atoms to Toluene. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science(), vol 12953. Springer, Cham. https://doi.org/10.1007/978-3-030-86976-2_42

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  • DOI: https://doi.org/10.1007/978-3-030-86976-2_42

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