Promising and efficient lignin degradation versatile strategy based on DFT calculations

The extraction of higher-value products from lignin degradations under mild conditions is a challenge. Previous research reported efficient two-step oxidation and reduction strategies for lignin degradation, which has great significance to lignin degradation. In this paper, the mechanism about the C-O bond cleavage of lignin with and without Cα oxidations has been studied systematically. Our calculation results show that the degradation of anionized lignin with Cα oxidations is kinetically and thermodynamically feasible. In addition, the calculations predict that the anionized lignin compounds without Cα oxidation also could be degraded under mild conditions. Moreover, we propose special lignin catalytic degradation systems containing the characteristic structure of “double hydrogen bonds.” The double hydrogen bonds structure could further decrease the energy barriers of the C-O bond cleavage reaction. This provides a versatile strategy to design novel lignin degradation. [Display omitted] •Lignin anion radicals without Cα oxidation can be degraded under mild conditions•The “double hydrogen bonds” structure is beneficial to lignin degradation•A promising and efficient lignin degradation versatile strategy is predicted Computational chemistry; Polymers; Natural material