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International Conference on Computational Science and Its Applications

ICCSA 2016: Computational Science and Its Applications – ICCSA 2016 pp 296–308Cite as

A Theoretical Study on the Relevance of Protonated and Ionized Species of Methanimine and Methanol in Astrochemistry

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Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 9786))

Abstract

Under the low T conditions of the interstellar medium or planetary atmospheres like that of Titan, which presents a surface temperature of 94 K and a temperature of ca. 180 K in the upper layers of the atmosphere, reactions involving neutral species, which usually show relatively high or even huge energy barriers, are not efficient processes unless a significant external energy source is provided and transient species, like atomic or molecular radicals, are involved. A completely different picture holds when ionized or protonated species are involved, since most reactions in this case are barrierless. In order to show this point we will present two case studies: the dimerization of methanimine and the production of dimethyl ether from methanol. Methanimine is a molecule of interest in astrobiology, as it is considered an abiotic precursor of the simplest amino acid glycine. Methanimine has been observed in the interstellar medium and in the upper atmosphere of Titan. In particular, it has been speculated that its polymerization can contribute to the formation of the haze aerosols that surround the massive moon of Saturn. To assess its potential role in the formation of Titan’s aerosol, we have performed a theoretical investigation of a possible dimerization process. The aim of this study is to understand whether dimerization of methanimine and, eventually, its polymerization, is possible under the conditions of the atmosphere of Titan. The second case study presented is the reaction of methanol with protonated methanol which has been considered for a long time to be an important step towards the formation of gaseous interstellar dimethyl ether. Results of high-level electronic structure calculations are reported.

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Acknowledgment

The authors gratefully thank “Fondazione Cassa di Risparmio di Perugia” for financial support (Project code: 2014.0255.021). M. Noelia Faginas Lago acknowledges financial support from Fondazione Cassa di Risparmio di Perugia (P 2014/1255, ACT 2014/6167).

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Authors and Affiliations

  1. Dipartimento di Ingegneria Civile ed Ambientale, University of Perugia, Via Duranti 93, 06125, Perugia, Italy

    Marzio Rosi & Stefano Falcinelli

  2. ISTM-CNR, 06123, Perugia, Italy

    Marzio Rosi

  3. Dipartimento di Chimica, Biologia e Biotecnologie, University of Perugia, 06123, Perugia, Italy

    Nadia Balucani & Noelia Faginas-Lago

  4. Institute de Planétologie et d’Astrophysique de Grenoble, 38041, Grenoble, France

    Cecilia Ceccarelli

  5. Scuola Nornale Superiore, 56126, Pisa, Italy

    Dimitrios Skouteris

Authors
  1. Marzio Rosi
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  2. Stefano Falcinelli
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  3. Nadia Balucani
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  4. Noelia Faginas-Lago
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  5. Cecilia Ceccarelli
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  6. Dimitrios Skouteris
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Corresponding author

Correspondence to Marzio Rosi .

Editor information

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. University of Minho , Braga, Portugal

    Ana Maria A. C. Rocha

  5. Polytechnic University , Bari, Italy

    Carmelo M. Torre

  6. Monash University , Clayton, Victoria, Australia

    David Taniar

  7. Kyushu Sangyo University , Fukuoka, Japan

    Bernady O. Apduhan

  8. Saint Petersburg State University , Saint Petersburg, Russia

    Elena Stankova

  9. Beijing University of Posts & Telecommunication , Beijing, China

    Shangguang Wang

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Rosi, M., Falcinelli, S., Balucani, N., Faginas-Lago, N., Ceccarelli, C., Skouteris, D. (2016). A Theoretical Study on the Relevance of Protonated and Ionized Species of Methanimine and Methanol in Astrochemistry. In: Gervasi, O., et al. Computational Science and Its Applications – ICCSA 2016. ICCSA 2016. Lecture Notes in Computer Science(), vol 9786. Springer, Cham. https://doi.org/10.1007/978-3-319-42085-1_23

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  • DOI: https://doi.org/10.1007/978-3-319-42085-1_23

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