title: Origin of compressed Jahn-Teller octahedra in sterically strained manganese(III) complexes.
abstract: A method is presented that enables the bond length changes resulting from the Jahn-Teller interaction to be predicted from a knowledge of the angular geometry of the complex and the identity of the ligators. The calculation of the energy minimum within the subspace of the Jahn-Teller active e skeletal mode proceeds by diagonalization of the potential energy component of the cubic Ee Jahn-Teller problem, incorporating low-symmetry distortions by way of angular overlap model calculations. The theory is applied to a series of manganese(III) complexes formed with tetradentate tripodal ligands that largely dictate the angular coordinates. A good account of the contrasting molecular structures is obtained by allowing the sigma-bonding strength to vary according to expectations based upon the spectrochemical series.
authors: Laboratory for Neutron Scattering, ETH Zürich and Paul Scherrer Institut, CH-5232 Villigen PSI, Switzerland. philip.tregenna@psi.ch
authors: Philip L W
authors: PL
authors: Tregenna-Piggott
mesh_terms: D008345:Manganese / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D008345:Manganese