Abstract
The main goal of the project is to refine the crystallographic evaluation of experimental data in order to directly measure the electronic and bonding properties of molecules. For this purpose, a new module will be developed that implements the theory of "Atoms in Molecules" will calculate binding effects from real data in a given crystal with a completely new unconventional approach, not using theoretical approximations. This more sophisticated tool will be used for the experimental validation of computationally predicted phenomena - especially the three-center two-electron bond (Nobel Prize in Chemistry, 1976) that is present in borane clusters, and then to understand the bonding and electronic properties of coordinatively unsaturated compounds with one boron atom that show properties of Lewis superacids.
The result will not only be the confirmation of quantum-chemical calculations performed on specific borane molecules, but above all, a software tool will be created that will allow the use of commonly available single crystal diffractometers to understand the bonding and electronic properties of molecules from many branches of chemical sciences.