Oxidation State Dependence of the Geometry, Electronic Structure, and Magnetic Coupling in Mixed Oxo- and Carboxylato-Bridged Manganese Dimers

Abstract

Approximate density functional theory has been used to investigate changes in the geometry and electronic structure of the mixed oxo- and carboxylato-bridged dimers [Mn2(μ-O)2(O2CH) (NH3)6]n+ and [Mn2(μ-O)(O2CH)2 (NH3)6]n+ in the MnIVMnIV, MnIIIMnIV, an Show more