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Issue 16, 2018, Issue in Progress

Mechanism investigation on the reactions of ClF3O and n-decane by combining density functional theory and spontaneous emission spectroscopy

Author affiliations

Abstract

The mechanism of the reactions of ClF3O and n-decane had two stages. The first stage was the initial reaction between ClF3O and n-decane. The initial reactions were investigated using a density functional theory (DFT) method. The results showed that the critical part of the mechanism of the initial reaction was the roaming of the HF intermediate. A H atom on n-decane was abstracted by a F atom on ClF3O to produce HF. The formed HF roamed around and then broke to give ClFO, fluorinated decane and a new HF molecule. The initial reactions were considered to be barrier-less reactions and extremely exothermic. The average released energy of the initial reactions was 412.9 kJ mol−1, which was great enough to cause thermal decomposition of n-decane. The second stage included the reaction between ClFO and n-decane and the thermal decomposition of n-decane. The secondary reactions involving ClFO were also studied using a DFT method. ClFO was less reactive than ClF3O. The average energy barrier of the reactions of ClFO and n-decane was 116.3 kJ mol−1 and the average released energy was 266.5 kJ mol−1. Thermal decomposition of n-decane was evidenced by the emission spectra of the characteristic radical intermediates CH and C2, which were observed using an intensified charge-coupled device (ICCD) system. The main gaseous products of the thermal decomposition of n-decane, as identified using gas chromatography, were hydrogen, ethylene and acetylene. The experimental results showed that the thermal decomposition of n-decane was an important secondary reaction following the initial reactions.

Graphical abstract: Mechanism investigation on the reactions of ClF3O and n-decane by combining density functional theory and spontaneous emission spectroscopy

Supplementary files

Article information


Submitted
06 Dec 2017
Accepted
14 Feb 2018
First published
27 Feb 2018

This article is Open Access

RSC Adv., 2018,8, 8836-8841
Article type
Paper

Mechanism investigation on the reactions of ClF3O and n-decane by combining density functional theory and spontaneous emission spectroscopy

X. Liu, H. Yan, D. Wang, Y. Ma, S. Li, Y. Luo and S. Xu, RSC Adv., 2018, 8, 8836 DOI: 10.1039/C7RA13092A

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