Theory studies on pyrolysis mechanism of phenethyl phenyl ether

Lignin pyrolysis reactions

“…4), with values of 62-68 kcal mol l − 1 and 56-58 kcal mol − 1 , respectively. A similar range of values have been reported by other researchers [73][74][75]. The Nimlos's research group [72] reported the formation of degradation products from the gas-phase pyrolysis of phenethyl phenyl ether and they concluded that the C−O homolysis occurred at high temperatures (>1000 °C), whereas the concerted retro-ene and Maccoll mechanisms were significant at lower temperatures (<600 °C).…”

“…Several concerted (heterolytic) mechanisms have been proposed for β-ether bond cleavage [42,[72][73][74][75][76]. Klein and Virk [42] proposed a six membered retro-ene mechanism based on an analysis of the kinetics for the formation of styrene and phenol from phenethyl phenyl ether.…”

Multiscale molecular modeling can be an effective tool to aid the development of biomass conversion technology: A perspective

“…Pyrolysis of phenethyl phenyl ether (PPE), as a dimeric lignin model compound, was investigated using DFT methods to understand lignin pyrolysis mechanism (Huang et al, 2011). Thermodynamic and kinetic parameters of ten possible reaction pathways in pyrolysis of phenethyl phenyl ether were calculated.…”

Experimental and Theoretical Studies on the Pyrolysis Mechanism of β-1-Type Lignin Dimer Model Compound

“…The activation energy (reaction energy barrier) of the concerted reaction was equal to the relative energy between the transition state and the reactant, including a zero-point energy correction (ZPE). The bond dissociation energy (BDE) of the homolytic cleavage reaction was considered as approximately equal to the activation energy (Huang et al 2011). Figure 2 shows the typical ion chromatogram from fast pyrolysis of 1,2-bis(3,5-dimethoxyphenyl)propane-1,3-diol at 800 °C.…”