A New Class of Superhalogen Based Anion Receptor in Li-Ion Battery Electrolytes

In the search for new additives (anion receptors) in Li-ion battery electrolytes especially for LiPF₆ and LiClO₄, we have theoretically designed boron-based complexes by coupling with different heterocyclic ligands. The validation of the formation of modeled compounds involves reproduction of available experimentally reported absolute magnetic shielding and chemical shift values for different boron complexes. As compared to the commonly used tris­(pentafluorophenyl) borane, our designed compounds suggest that the complexes like B­[C₂HBNO­(CN)₂]₃, B­[C₂HBNS­(CN)₂]₃, and B­[C₄H₃BN­(CN)₂]₃ are promising additives.