Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

Ewa Erdmann; Marta Łabuda; Néstor Aguirre; Sergio Díaz-Tendero; Manuel Alcamí

doi:10.1021/acs.jpca.8b00881

Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations

Abstract

We present a complete exploration of the different fragmentation mechanisms of furan (C4H4O) operating at low and high energies. Three different theoretical approaches are combined to determine the structure of all possible reaction intermediates, many of them not described in previous studies, and a large number of pathways involving three types of fundamental elementary mechanisms: isomerization, fragmentation, and H/H2 loss processes (this last one was not yet explored). Our results are compared with the existing experimental and theoretical investigations for furan fragmentation. At low energies the first processes to appear are isomerization, which always implies the breaking of one C−O bond and one or several hydrogen transfers; at intermediate energies the fragmentation of the molecular skeleton becomes the most relevant mechanism; and H/H2 loss is the dominant processes at high energy. However, the three mechanisms are active in very wide energy ranges and, therefore, at most energies there is a competition among them.

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Authors (5)

Ewa Erdmann dr inż.
Marta Łabuda dr hab. inż.
Néstor Aguirre
- Theoretical Division Los Alamos National Laboratory
Sergio Díaz-Tendero
- Departamento de Química Facultad de Ciencias
Manuel Alcamí
- Departamento de Química Facultad de Ciencias

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Publication version: Accepted or Published Version
License: Copyright (2018 American Chemical Society)

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Category:: Articles
Type:: artykuł w czasopiśmie wyróżnionym w JCR
Published in:: JOURNAL OF PHYSICAL CHEMISTRY A no. 122, edition 16, pages 4153 - 4166,
ISSN: 1089-5639
Language:: English
Publication year:: 2018
Bibliographic description:: Erdmann E., Łabuda M., Aguirre N., Díaz-Tendero S., Alcamí M.: Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations// JOURNAL OF PHYSICAL CHEMISTRY A. -Vol. 122, iss. 16 (2018), s.4153-4166
DOI:: Digital Object Identifier (open in new tab) 10.1021/acs.jpca.8b00881
Verified by:: Gdańsk University of Technology