title: Nonplanar, noninnocent, and chiral: a strongly saddled metallocorrole.
abstract: The first crystal structure of a copper beta-octabromo-meso-triarylcorrole exhibits a uniquely saddled corrole macrocycle, where adjacent pyrrole rings are tilted relative to each other by 60-80 degrees. Such strong nonplanarity may be contrasted with the essentially planar macrocycle conformations observed in the vast majority of metallocorrole crystal structures. Density functional theory calculations suggest that two effects, ligand noninnocence and peripheral overcrowding, acting in concert, are responsible for the unique, observed conformation.
authors.affiliation: Department of Chemistry and Center for Thoretical and Computational Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
authors.forename: Abraham B
authors.initials: AB
authors.lastname: Alemayehu
authors.forename: Lars Kristian
authors.initials: LK
authors.lastname: Hansen
authors.forename: Abhik
authors.initials: A
authors.lastname: Ghosh