Spectroscopic and theoretical study of a mononuclear manganese(III) complex exhibiting a tetragonally compressed geometry

Quirin Scheifele, Christoph Riplinger, Frank Neese, Høgni Weihe, Anne Laure Barra, Fanni Juranyi, Andrei Podlesnyak, Philip L.W. Tregenna-Piggott

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

Abstract

Inelastic neutron scattering and high-field electron paramagnetic resonance data are presented for [Mn(bpia)(OAc)(OCH3)](PF6), where bpia is bis(picolyl)(N-methylimidazole-2-yl)amine. Modeling of the data to the conventional fourth-order spin-Hamiltonian yielded the following parameters: D = 3.526(3) cm-1, E = 0.588(6) cm-1, B4 0 = -0.00084(7) cm-1, B42 = -0.002(2) cm-1, B44 = -0.0082(5) cm -1, gx = 1.98(1), gy = 1.952(6), and g z = 1.978(5). The complex is of particular interest given the biochemical activity and the unusual stereochemistry distinguished by a rare example of a tetragonally compressed octahedron and a pronounced angular distortion imposed by the tetradentate tripodal bpia ligand. Ligand field, density functional theory, and complete active space self-consistent field ab initio calculations are presented that aim to relate the spectroscopic data to the molecular geometry.

Original languageEnglish
Pages (from-to)439-447
Number of pages9
JournalInorganic Chemistry
Volume47
Issue number2
DOIs
StatePublished - Jan 21 2008
Externally publishedYes

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