B01 • Anionic Boron- and Carbon-Based Heteronuclear Diradicals and Frustrated-Spin Systems

The design and synthesis of Kekulé and non-Kekulé diradicals are of fundamental interest due to their synthetic challenges and unique electronic and optical properties. Beyond traditional carbon-centered systems, diradicals incorporating electron-rich and electron-deficient heteroatoms have gained significant attention. Heteroatom incorporation enhances the stability, tunability of electronic energy levels, and redox properties of diradical systems, making them attractive for functional materials application.
While electron-rich heteroatoms in diradicals have been extensively studied, integrating electrondeficient elements like boron, with its characteristic vacant p-orbital, poses a synthetic challenge.
Accessing boron-containing open-shell polycyclic aromatic hydrocarbons will deepen the understanding of electron-deficient diradical systems and will ultimately enable the development of novel optoelectronic materials.The proposed research aims to synthesize and investigate the functional properties of Kekulé and non-Kekulé diradicals, as well as frustrated-spin systems incorporating three-coordinated anionic boron spin centers. In a first phase the theoretical work will focus on the development of sufficiently accurate computational protocols for the reliable assessment of the diradical systems under study.
With these methods at hand, quantum-chemical studies will be performed in close collaboration with experiment aiming at a detailed rationalization of experimental findings. Predictive theoretical investigations on the influence of chemical modifications will guide synthetic work towards particularly promising variations.