Model Dimeric Manganese(IV) Complexes Featuring Terminal Tris-hydroxotetraazaadamantane and Various Bridging Ligands

Inorganic Chemistry
Dejan PremužićSebastian A Stoian

Abstract

A series of model dinuclear manganese(IV) complexes of the general formula [(H3COH)(L')MnIV(μ-L)2MnIV(L')(HOCH3)] is presented. These compounds feature capping 4,6,10-trihydroxo-3,5,7-trimethyl-1,4,6,10-tetraazaadamantane ligands derived from a polydentate oxime compound (L'). The bridging ligands L include azide (1), methoxide (2), and oxalate (3) anions. The magnetic properties and high-field (HF) EPR spectra of 1-3 were studied in detail and revealed varying weak antiferromagnetic coupling and modest zero-field splitting (ZFS) of the local quartet spin sites. Our HF EPR studies provide insight into the dimer ZFS, including determination of the corresponding parameters by giant spin approach for methoxido-bridged complex 2. Furthermore, the physicochemical properties of 1-3 were studied using IR, UV-vis, and electrochemical (cyclic voltammetry) methods. Theoretical exchange coupling constants were obtained using broken-symmetry (BS) density functional theory (DFT). Computational estimates of the local quartet ground spins state ZFSs of 1-3 were obtained using coupled-perturbed (CP) DFT and complete active space self-consistent field (CASSCF) calculations with n-electron valence state perturbation theory (NEVPT2) corrections. ...Continue Reading

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