On the initial stages of lignin polymerization through spin-polarized density functional theory

Abstract

Spin-polarized Fukui functions in the density functional theory were applied to a set of molecular structures of oligolignols, considering only their closed shell configurations without open-shell models to avoid chemical perturbations. The results describe how the specific atoms from a set of monolignols and some oligolignols, drive the lignin polymerization in its initial stages because of their redistribution of electronic density and simultaneously where their spin-orbit coupling effects are at work. Also indicate that some atoms are activated after the formation of specific dilignols or trilignols, discerning between the continuity of lignification or when its endwise occurs.