Dynamic covalent bonds: An ab initio study

F. Lucas, J.T. Arantes
Universidade Federal do ABC - UFABC, BR

Keywords: self-healing materials, cross-linked polymers, ab initio, density functional theory

Summary:

Self-healing materials are materials that can provide autonomous healing, due to the ability to conduct a responsive behaviour of the material regarding external stimulations or environment conditions. It may even reconstruct bonds once or more times. Therefore, may lead to prevention and even management of damages that occurred on some applications, as an example surface coating. This is provided on polymeric materials by dynamic bonds, a class of bonds that under equilibrium conditions can break and reform selectively. This dynamic behaviour is achieved by supramolecular interactions (e.g. hydrogen bonding and π- π stacking) and also dynamic covalent bonds. In our work we have used ab initio methods, based on the density functional theory, aiming a better comprehension of the processes and mechanisms of dynamic covalent bonds and the structural properties of diarylbibenzofuranone (DABBF). The HOMO-LUMO transition was -3.7375 eV. No studies in the literature have found regarding empirical values. Nonetheless, benzofuran, with a similar structure, has a HOMO-LUMO transition of 4.0 eV. Moreover, the bond dissociation energy is 1.0234 eV. In our results we calculated the dissociation energy was 0.71 eV . of its structure.