Crystal Structure of the Gold(III) Complex with Tetrakis-(4-cyanophenyl)Porphyrin

Abstract: The crystal structure of a new complex of gold(III) with tetrakis-(4-cyanophenyl)porphyrin of composition [Au(TCNPP)][AuCl4]·DMF is determined by single crystal X-ray diffraction. The structure contains a complex [Au(TCNPP)]+ cation and a complex [AuCl4]– anion in which the gold(III) atom is in the typical square environment; AuN4 and AuCl4 coordination cores respectively. Short intermolecular Au⋯Au and Au⋯Cl contacts are revealed between the mentioned complex ions whose nature is studied by quantum chemical calculations within the density functional theory (ωB97XD/DZP-DKH) and Bader’s topological analysis of the electron density distribution (QTAIM). © 2024 Elsevier B.V., All rights reserved.