Relationships Between Photodegradation Reaction Rate and Structural Properties of Polymer Systems*

The development of reusable polymeric materials inspires an attempt to combine renewable biomass with upcycling to form a biorenewable closed system. It has been reported that 2,5-furandicarboxylic acid (FDCA) can be recovered for recycling when incorporated as monomers into photodegradable polymeric systems. Here, we  develop a procedure to better understand the photodegradation reactions combining density functional theory (DFT)  based time-dependent excited-state molecular dynamics (TDESMD) studies with quantitative structure-activity relationships (QSAR) methodology. This procedure allows for the unveiling of hidden structural features between active orbitals that affect the rate of photodegraadtoin and is coined InfoTDESMD. Findings show that electro topological features are influential factors affecting the rate of photodegradation in the differing environments.  Additionally statistical validations and knowledge based analysis of descriptors are conducted to further understand the structural features’ influence the rate of photodegradation of polymeric materials.