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

Erdmann, Ewa; Labuda, Marta; Aguirre, Nestor F.; Diaz-Tendero, Sergio; Alcami, Manuel

doi:10.1021/acs.jpca.8b00881

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

Journal Article · Thu Mar 15 04:00:00 UTC 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.8b00881 · OSTI ID:1438121

Erdmann, Ewa ^[1];

^[1]; Aguirre, Nestor F. ^[2]; Diaz-Tendero, Sergio ^[3];

^[4]

Gdansk Univ. of Technology, Narutowicza (Poland)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. Autonoma de Madrid (Spain)
Univ. Autonoma de Madrid (Spain)
IMDEA Nanosciencia, Madrid (Spain); Univ. Autonoma de Madrid (Spain)

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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Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1438121

Report Number(s):: LA-UR-18-20800

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 16 Vol. 122; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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