Abstract
AbstractThe theoretically obtained electronic properties of ammonium hexahydrohexaborate are analyzed by means of Atoms In Molecules (AIM) Theory and Electron Localizability Indicator (ELI‐D). For AIM, the electron density (ED) derived from a calculation under periodic boundary conditions and subsequent modeling of the theoretical structure factors is compared to direct analysis of the ED from gas‐phase calculations of packing schemes. Both procedures lead to similar physical properties. The quality of the theoretical multipole model is additionally confirmed by a detailed qualitative and quantitative analysis of the residual densities. (B6H6)2– is not stable in the gas phase. Considering the ELI, this leads to a large distance of the B–B valence basin attractor to the B–B axis. This outwardly curved localization is a sign for a weak B–B interaction. The structure is stabilized in the crystal by an unusual intermolecular contact between the protic hydrogen atoms of ammonium and the centers of the B–B–B triangles of the (B6H6)2– octahedron. All common real space bond descriptors, such as the Laplacian, the energy densities, the delocalization index, and the source function (including local source) classify this bond type as being of closed‐shell character.
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