Computational study of P, S and Se analogues of naphthalenediimide as cathode components in batteries

Several computational studies have been published to predict the behaviour of naphthalenediimides (NDI) in the transport of electrons in batteries, as well as their physical properties. This communication compares NDI with their analogues resulting from replacing the nitrogen atom with phosphorus, sulphur, or selenium. The calculations were performed with Gaussian 16 using the theory level B3LYP/6-311++g(d, p) in gas and in DMSO, which allows obtaining values for IP, EA, HOMO, LUMO, Fukui indices, redox potential, and reorganization free energies.

The results achieved indicate that the analogues studied could be an interesting alternative to naphthalenediimides, and that their experimental study may show new tools for lithium batteries.