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, 1H and 13C 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. [ABSTRACT FROM AUTHOR]