Huang, Jinbao published the artcileDensity functional theory studies on pyrolysis mechanism of β-O-4 type lignin dimer model compound, Category: alcohols-buliding-blocks, the publication is Journal of Analytical and Applied Pyrolysis (2014), 98-108, database is CAplus.
Lignin is the main component of biomass with a complex, heterogeneous, three-dimensional polymeric structure of three main monolignols (p-coumaryl, coniferyl, and sinapyl alc.). In order to understand the pyrolysis mechanism of lignin and identify the chem. pathways for the formations of key products during pyrolysis, the pyrolysis processes of β-O-4 type lignin dimer model compound 1 (1-phenyl-2-phenoxy-1,3-propanediol) were theor. investigated by employing d. functional theory (DFT) methods at the B3LYP/6-31G(d,p) level. Based on related exptl. and calculation results of bond dissociation energies of β-O-4 type lignin dimer, three possible pyrolytic pathways (the homolytic cleavage of Cβ-O bond, the homolytic cleavage of Cα-Cβ bond and the concerted reactions) were proposed, the activation energies of each reaction step were calculated, and the temperature effect on pyrolysis processes was analyzed. The calculation results indicate that the homolytic cleavage reaction of Cβ-O bond and concerted reaction pathways could be the major reaction channels, and the homolytic cleavage reaction of Cα-Cβ bond and concerted reaction pathways could be the competitive reaction channels in pyrolysis processes. The concerted reactions would dominate over free-radical homolytic reactions at lower temperatures, while at high temperatures the free-radical reaction (C-O homolysis) would dominate over the concerted reactions.
Journal of Analytical and Applied Pyrolysis published new progress about 70110-65-5. 70110-65-5 belongs to alcohols-buliding-blocks, auxiliary class Benzene,Alcohol,Ether,Benzene Compounds, name is 2-Phenoxy-1-phenylpropane-1,3-diol, and the molecular formula is C15H16O3, Category: alcohols-buliding-blocks.
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