American Chemical Society
ci9b00035_si_001.pdf (1.59 MB)

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

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journal contribution
posted on 2019-02-22, 00:00 authored by Rakesh Parida, G. Naaresh Reddy, Arindam Chakraborty, Santanab Giri, Madhurima Jana
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.