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Experimental and Computational Investigation of Benzofuran Decomposition Kinetics.
Yang Ma1, Yuwen Deng1, Zaili Xiong1
1School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.
Benzofuran decomposition was studied using experiments and computation. Fulvenallene was identified as a major intermediate, and H-addition pathways were found to be key for forming polycyclic aromatic hydrocarbons (PAHs).
Area of Science:
- Combustion Chemistry
- Chemical Kinetics
- Computational Chemistry
Background:
- Benzofuran (C8H6O) is an oxygenated polycyclic aromatic hydrocarbon (OPAH) intermediate in combustion.
- It is a precursor to polycyclic aromatic hydrocarbons (PAHs).
Purpose of the Study:
- Investigate benzofuran decomposition kinetics.
- Identify primary intermediates and products.
- Elucidate reaction pathways.
Main Methods:
- Experimental: Chemical microreactor coupled with synchrotron vacuum ultraviolet photoionization mass spectrometry.
- Computational: Calculation of potential energy surfaces (PESs) using CCSD(T)(BD(T))/cc-pVTZ//B3LYP/6-311G(d,p) level of theory.
Main Results:
- Fulvenallene identified as a major primary intermediate.
- 2-ethynylphenol found as a unique isomeric product.
- Phenylacetylene, benzyne, and benzyl identified as significant intermediates.
- H-addition pathways are dominant over unimolecular decomposition for forming intermediates.
Conclusions:
- Fulvenallene is the primary ring-opening product on the C8H6O+H PES.
- Primary monoaromatic intermediates and unsaturated radicals contribute to higher PAH formation.
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