Phenethyl phenyl ether pyrolysis

The mechanism of the pyrolysis of phenethyl phenyl ether as dimeric lignin model compounds has been studied by DFT methods at B3LYP/6-31G(d) level. Ten possible pyrolytic pathways were proposed including two concerted reactions and eight free-radical reactions. The calculation results show that all reactions are endothermic. The... 

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Haung X, Liu C, Huang J, Li H. Theory studies on pyrolysis mechanism of phenethyl phenyl ether. Comput Theor Chem. 2011 976 51-59. 

Beste A, Buchanan III AC, Britt PF, Hathom BC, Harrison RJ. Kinetic analysis of the pyrolysis of phenethyl phenyl ether computational predictions of a/ 3 selectivities. JPhys ChemA. 2007 111 12118-12126. 

Beste A, Buchanan III AC, Harrison RJ. Computational prediction of a/P selectivities in the pyrolysis of oxygen-substituted phenethyl phenyl ethers.J Phys Chem A. 2008 112 4982-4988. 

Beste A, Buchanan III AC. Computational investigation of the pyrolysis product selectivity for a-hydroxy phenethyl phenyl ether and phenethyl phenyl ether analysis of substituent effects and reactant conformer selection. J Phys Chem A. 2013 117 3235—3242. 

Beste A, Buchanan AC. Role of carbon-carbon phenyl migration in the pyrolysis mechanism of beta-O-4 lignin model compounds phenethyl phenyl ether and alpha-hydroxy phenethyl phenyl ether. J Phys Chem A. 2012 116 12242-12248. Chu S, Subrahtnanyam A, Huber GW. The pyrolysis chemistry of a beta-O-4 type oligomeric lignin model compound. Green Chem. 2013 154 125-136. 

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