Thermal decomposition of 1-hexene by flash pyrolysis: A study of initial decomposition mechanism

Thermal decomposition of 1-hexene at temperatures 295-1410 K was conducted using a flash pyrolysis micro-reactor coupled to laser-based vacuum ultraviolet photoionization time-of-flight mass spectrometer (VUV-PI-TOFMS). The mechanism developed with the help theoretical calculation performed MRCI/cc-pvtz//CASSCF/6–31+G(d,p) level. γ-scission and diradical retro-ene reactions were determined as main initial in temperature range 990-1240 K. Two reaction channels, 1,5-diradical 1,6-diradical reactions, proposed order interpret appearance C4H8 species. involved intermediate that subsequently decomposed via CC β-scissions C2, C3 C4 products. proceeded produce C2 evidenced indirectly by early product distribution flow reactor 1173 synchrotron radiation VUV-PI-TOFMS. It verified 1-heptene well.