Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions

Abstract

On the basis of high-resolution X-ray diffraction studies as well as quantum-chemical calculations of five carborane derivatives the peculiarities of electron density distribution functions have been analyzed. The data obtained permitted a deeper insight into the nature of unusual properties of the C–C bond in o-carborane and investigating intermolecular H⋯H interactions in crystal. It was shown that such an approach allows estimating the values of lattice energy for the crystals of carboranes.