Quantitative use of model compound information: Monte Carlo simulation of the reactions of complex macromolecules

A Monte Carlo simulation of complex depolymerization reactions was developed. Transition probabilities derived through analysis of simple prototype reaction sequences were used to test reactive sites in a polymer. This stochastic approach allowed facile accounting of the often confounding effects of unequal reactivity, nearest-neighbor substituents, and oligomer molecular weight distributions. The simulation was applied to the depolymerization of a model lignin, poly(veratryl β-guaiacyl ether)