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International Conference on Computational Science and Its Applications

ICCSA 2019: Computational Science and Its Applications – ICCSA 2019 pp 316–324Cite as

A Computational Study of the Reaction N(2D) + C6H6 Leading to Pyridine and Phenylnitrene

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Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 11621))

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. We focused our attention, in particular, to the two channels leading to C6H5N (phenylnitrene) + H and C5H5N (pyridine) + CH, due to the relevance of these products. 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 calculations are necessary in order to obtain accurate quantitative results.

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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.

Author information

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. Master-Up, Strada Vicinale Sperandio 15, 06125, Perugia, Italy

    Dimitrios Skouteris

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

    Stefano Falcinelli & Marzio Rosi

  4. CNR-ISTM, 06123, Perugia, Italy

    Marzio Rosi

Authors
  1. Nadia Balucani
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  2. Leonardo Pacifici
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  4. Adriana Caracciolo
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  5. Piergiorgio Casavecchia
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  6. Stefano Falcinelli
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  7. Marzio Rosi
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Corresponding author

Correspondence to Marzio Rosi .

Editor information

Editors and Affiliations

  1. Covenant University, Ota, Nigeria

    Sanjay Misra

  2. University of Perugia, Perugia, Italy

    Osvaldo Gervasi

  3. University of Basilicata, Potenza, Italy

    Beniamino Murgante

  4. Saint Petersburg State University, Saint Petersburg, Russia

    Elena Stankova

  5. Saint Petersburg State University, Saint Petersburg, Russia

    Vladimir Korkhov

  6. Polytechnic University of Bari, Bari, Italy

    Carmelo Torre

  7. University of Minho, Braga, Portugal

    Ana Maria A.C. Rocha

  8. Monash University, Clayton, VIC, Australia

    David Taniar

  9. Kyushu Sangyo University, Fukuoka, Japan

    Bernady O. Apduhan

  10. Polytechnic University of Bari, Bari, Italy

    Eufemia Tarantino

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Balucani, N. et al. (2019). A Computational Study of the Reaction N(2D) + C6H6 Leading to Pyridine and Phenylnitrene. In: Misra, S., et al. Computational Science and Its Applications – ICCSA 2019. ICCSA 2019. Lecture Notes in Computer Science(), vol 11621. Springer, Cham. https://doi.org/10.1007/978-3-030-24302-9_23

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  • DOI: https://doi.org/10.1007/978-3-030-24302-9_23

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  • Online ISBN: 978-3-030-24302-9

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