Molecules (Aug 2020)

Experimental and Density Functional Theory Studies on 1,1,1,4,4,4-Hexafluoro-2-Butene Pyrolysis

  • Neng Tao,
  • Changcheng Liu,
  • Haoran Xing,
  • Song Lu,
  • Siuming Lo,
  • Heping Zhang

DOI
https://doi.org/10.3390/molecules25173799
Journal volume & issue
Vol. 25, no. 17
p. 3799

Abstract

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A series of thermal decomposition experiments were conducted over a temperature range of 873–1073 K to evaluate the thermal stability of 1,1,1,4,4,4-hexafluoro-2-butene (HFO-1336mzz(Z)) and the production of hydrogen fluoride (HF). According to the detected products and experimental phenomena, the thermal decomposition of HFO-1336mzz(Z) could be divided into three stages. Our experimental results showed that HF concentration gradually increased with the elevation of thermal decomposition temperature. In this present study, a total of seven chemical reaction pathways of HFO-1336mzz(Z) pyrolysis were proposed to explore the generated mechanism on products through density functional theory (DFT) with M06-2X/6-311++(d,p) level theory. The thermal decomposition mechanism of pure HFO-1336mzz(Z) was discussed and the possible formation pathways of HF and other main products were proposed.

Keywords