Synthesis and Computational Studies of Novel Disulfide-Based Curing Cum Healing Agent for Self-healing Polyurethanes

Self-healing polymeric materials has created an extensive interest among researchers due to their autonomic healing ability and potential applications in wide range of industries. Herein, we report an intrinsic self-healing method, by using a novel isocyanate based self-healing curator for polyurethane formation which exhibits excellent self-healing capability via disulfide metathesis. Exchange of disulfide bonds between polymeric chains at the damaged area leads to self-healing. Density Functional Theory [DFT/B3LYP/6-311++G (d, p)] calculations were done to examine the optimized molecular geometry, vibrational frequencies, 1 H and 13 C NMR chemical shifts, HOMO–LUMO energies and molecular electrostatic potential (MEP) map of the compound. The theoretical results were also closely matched with the experimental data. The concept of self-healing-cum-curing agent in polyurethane matrix has not been explored so far.