Attractive halogen···halogen interactions in crystal structure of trans-dibromogold(III) complex

Abstract

Abstract A synthesis of the trans-dibromogold(III) t-Bu-Xantphos complex and its self-assembly into infinite 1-dimensional chain in the solid state is reported. The new complex characterized using elemental analyses (C, H, N), ESI-MS, 1H and 13C NMR techniques and X-ray diffraction analysis. Results of DFT calculations followed by the topological analysis of the electron density distribution within the framework of QTAIM method at the ωB97XD/DZP-DKH level of theory reveal that strength of attractive intermolecular non-covalent interactions Br···Br in the crystal is 1.2–1.6 kcal/mol.