Computational synthesis design for controlled degradation and revalorization

Abstract

Degradation of larger and undesired/harmful molecules into smaller and, ideally, value-added products is one of the important facets of circular chemistry. This task may be cumbersome to chemists who are accustomed to plan syntheses using bond-forming rather than bond-breaking methodologies. This work describes a forward-synthesis algorithm that can guide such degradation-oriented analyses. This algorithm uses a broad knowledge-base of degradative and related reactions and applies them to arbitrary small-molecule feeds to generate large synthetic networks within which it then traces degradative pathways that are chemically sound and lead to value-added products. Predictions of the algorithm are validated by proof-of-concept experiments entailing degradation and revalorization of two biomass feeds, D-glucose and quinine.