title: Corroles cannot ruffle.
abstract: X-ray structures of Co(III)[(CF(3))(3)Cor](PPh(3)) [(CF(3))(3)Cor = meso-tris(trifluoromethyl)corrolato] and Cu[(CF(3))(4)Por] [(CF(3))(4)Por = meso-tetrakis(trifluoromethyl)porphyrinato] revealed planar and highly ruffled macrocycle conformations, respectively, in line with analogous observations for a handful of other meso-perfluoroalkylated porphyrins and corroles reported in the literature. To gain insights into the difference in conformational behavior, we evaluated DFT (BP86-D/TZP) ruffling potentials for a variety of corrole complexes, as well as their porphyrin analogues. The calculations led us to conclude that corrole derivatives, in essence, cannot ruffle.
authors.affiliation: Department of Chemistry and Center for Theoretical and Computational Chemistry, University of Tromsø, 9037 Tromsø, Norway.
authors.forename: Kolle E
authors.initials: KE
authors.lastname: Thomas
authors.forename: Jeanet
authors.initials: J
authors.lastname: Conradie
authors.forename: Lars Kristian
authors.initials: LK
authors.lastname: Hansen
authors.forename: Abhik
authors.initials: A
authors.lastname: Ghosh