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Title: 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 (C 4H 4O) 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/H 2 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/H 2 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.

Authors:
 [1]; ORCiD logo [1];  [2];  [3]; ORCiD logo [4]
  1. Gdansk Univ. of Technology, Narutowicza (Poland)
  2. Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. Autonoma de Madrid (Spain)
  3. Univ. Autonoma de Madrid (Spain)
  4. IMDEA Nanosciencia, Madrid (Spain); Univ. Autonoma de Madrid (Spain)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1438121
Report Number(s):
LA-UR-18-20800
Journal ID: ISSN 1089-5639
Grant/Contract Number:
AC52-06NA25396
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 122; Journal Issue: 16; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Inorganic and Physical Chemistry; Fragmentation, Furan, DFT, M3C, ADMP

Citation Formats

Erdmann, Ewa, Labuda, Marta, Aguirre, Nestor F., Diaz-Tendero, Sergio, and Alcami, Manuel. Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations. United States: N. p., 2018. Web. doi:10.1021/acs.jpca.8b00881.
Erdmann, Ewa, Labuda, Marta, Aguirre, Nestor F., Diaz-Tendero, Sergio, & Alcami, Manuel. Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations. United States. doi:10.1021/acs.jpca.8b00881.
Erdmann, Ewa, Labuda, Marta, Aguirre, Nestor F., Diaz-Tendero, Sergio, and Alcami, Manuel. Thu . "Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations". United States. doi:10.1021/acs.jpca.8b00881.
@article{osti_1438121,
title = {Furan Fragmentation in the Gas Phase: New Insights from Statistical and Molecular Dynamics Calculations},
author = {Erdmann, Ewa and Labuda, Marta and Aguirre, Nestor F. and Diaz-Tendero, Sergio and Alcami, Manuel},
abstractNote = {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.},
doi = {10.1021/acs.jpca.8b00881},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 16,
volume = 122,
place = {United States},
year = {Thu Mar 15 00:00:00 EDT 2018},
month = {Thu Mar 15 00:00:00 EDT 2018}
}

Journal Article:
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This content will become publicly available on March 15, 2019
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