Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations
Abstrakt
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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Pełna treść
- Wersja publikacji
- Accepted albo Published Version
- Licencja
- Copyright (2018 American Chemical Society)
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Informacje szczegółowe
- Kategoria:
- Publikacja w czasopiśmie
- Typ:
- artykuł w czasopiśmie wyróżnionym w JCR
- Opublikowano w:
-
JOURNAL OF PHYSICAL CHEMISTRY A
nr 122,
wydanie 16,
strony 4153 - 4166,
ISSN: 1089-5639 - Język:
- angielski
- Rok wydania:
- 2018
- Opis bibliograficzny:
- 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:
- Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1021/acs.jpca.8b00881
- Weryfikacja:
- Politechnika Gdańska
wyświetlono 161 razy
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