REACTIONS OF LIGNIN MODEL COMPOUNDS WITH CHLORINE DIOXIDE - MOLECULAR-ORBITAL CALCULATIONS

Based on previously proposed chemical mechanisms accounting for the fo rmation of various oxidation products from both phenolic and non-pheno lic lignin model compounds, semi-empirical molecular orbital calculati ons have been completed. The computational results indicate that the h eats of reaction for the phenolic model compound are consistently lowe r than those for the etherified model. These data are in agreement wit h the experimental results which indicate that when both types of mode l compounds are present, the phenolic compounds are preferentially oxi dized.