Simulation of Reactions with Lignin by Computer (Simrel). II. A Model for Softwood Lignin

  title={Simulation of Reactions with Lignin by Computer (Simrel). II. A Model for Softwood Lignin},
  author={W. Glasser and H. R. Glasser},
A structural formulation for softwood lignin with a molecular weight of approximately 14,000 was developed by mathematical simulation of oxidative coupling reactions of p-coumaryl, coniferyl, and sinapyl alcohol. A previously reported computer program was modified to allow for the reaction of oligomers up to decamers in addition to monomeric radicals and to include noncyclic benzylaryl ethers as new inter-unit bonds. The relative distribution of monomers and oligomers reacted in the simulation… Expand

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Ergänzung des Konstitutionsschemas für das Lignin der Fichte
(6) Higgins, H., Harrington, K., and Michell, A. J. (1964)· Infrared spectra of Eucalyptus regnans and Pinus radiata D. Don., Holzforschung 18, 108. (7) Meier, H. (1962). — Studies on a galactan fromExpand
Das Fichtenlignin
From his fractionation experiments of lignosulfonic acid, K. Forss proposed a second formula for spruce lignin. It differs fundamentally from the composition of spruce lignin. Literatur ( ) Urban,Expand
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Chemistry and Potential Chromophoric Groups in Beech-Lignin
  • Tappi 56, 5, 124—126.
  • 1973
Chemical Properties of Enzymic Dehydrogenation Polymer from pCoumaryl Alcohol
  • J. Japan Wood Res. Soc. 18, 361. Application of Fracture Mechanics to the Study of the Tensile Strength of Structural Lumber
  • 1972
Definition and Nomenclature
  • In: K. V. Sarkanen and C.H.Ludwig, Eds., Lignin-Occurrence, Formation, Structure and Reactions, Wiley-Interscience, New York, pp. i.
  • 1971
Demethylation and Ortho-Quinone Formation in Enzymic Dehydrogenation of Lignin Model Phenols
  • Tappi 54, 1284.
  • 1971
Precursors and Their Polymerization
  • In: K. V. Sarkanen and C.H.Ludwig, Eds., LigninOccurrencej Formation, Structure and Reactions, WileyInterscience, New York, pp. 145.
  • 1971
19683. ber einen Formel Vorschlag f r das Fichtenlignin
  • Holzforschung
  • 1968
Spruce Lignin and Its Reactions in Sulfite Cooking
  • I. The Structure of Lignin. Paperi ja Puu
  • 1966