Crystallography meets orbital-free DFT – two-pronged approach towards chemical bonding characteristics in chemical bonding analysis

Abstract

A promising route towards rational design of materials is the combination of quantum chemical calculations with experimental electron density-based techniques within the framework of quantum crystallography. A recent work by Bartashevich et al. [Acta Cryst. (2021), B77, 478–487] fits well under the umbrella of modern QCr methods and it focuses on Appel's salt where, apart from purely covalent bonds, a variety of non-trivial intermolecular interactions are present.