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Investigación experimental y computacional de la cinética de descomposición del benzofurano

Yang Ma¹, Yuwen Deng¹, Zaili Xiong¹

¹School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China.

The journal of physical chemistry. A

|December 25, 2025

Resumen

La descomposición del benzofurano se estudió mediante experimentos y cálculos. Se identificó el fulvenaleno como un intermedio principal y se descubrió que las vías de adición de H son clave para la formación de hidrocarburos aromáticos policíclicos (PAH).

Área de la Ciencia:

Química de la combustión
Cinética química
Química computacional

Sus antecedentes:

El benzofurano (C8H6O) es un intermedio de hidrocarburo aromático policíclico oxigenado (OPAH) en la combustión.
Es un precursor de hidrocarburos aromáticos policíclicos (PAH).

Objetivo del estudio:

Investigar la cinética de descomposición del benzofurano.
Identificar intermedios y productos primarios.
Elucidar las vías de reacción.

Principales métodos:

Experimental: Microreactor químico acoplado con espectrometría de masas de fotoionización de vacío ultravioleta de sincrotrón.
Computacional: Cálculo de superficies de energía potencial (PES) utilizando el nivel de teoría CCSD(T)(BD(T))/cc-pVTZ//B3LYP/6-311G(d,p).

Principales resultados:

Se identificó el fulvenaleno como un intermedio primario principal.
Se encontró 2-etinilfenol como un producto isomérico único.
Se identificaron fenilacetileno, bencino y bencilo como intermedios significativos.
Las vías de adición de H son dominantes sobre la descomposición unimolecular para la formación de intermedios.

Conclusiones:

El fulvenaleno es el producto principal de apertura de anillo en el PES C8H6O+H.
Los intermedios monoaromáticos primarios y los radicales insaturados contribuyen a una mayor formación de PAH.

Palabras clave:

cinética química combustión hidrocarburos aromáticos policíclicos benzofurano fulvenaleno química computacional

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