Reactions of Lignin Model Compounds with Chlorine Dioxide. Molecular Orbital Calculations

Abstract

Based on previously proposed chemical mechanisms accounting for the formation of various oxidation products from both phenolic and non-phenolic lignin model compounds, semi-empirical molecular orbital calculations have been completed. The computational results indicate that the heats of reaction for the phenolic model compound are consistently lower than those for the etherified model. These data are in agreement with the experimental results which indicate that when both types of model compounds are present, the phenolic compounds are preferentially oxidized.