| 18095674 |
Scheifele Q, Riplinger C, Neese F, Weihe H, Barra AL, Juranyi F, Podlesnyak A, Tregenna-Piggott PL: Spectroscopic and theoretical study of a mononuclear manganese (III) complex exhibiting a tetragonally compressed geometry. Inorg Chem. 2008 Jan 21;47(2):439-47. Epub 2007 Dec 21.
Inelastic neutron scattering and high-field electron paramagnetic resonance data are presented for [Mn (bpia)(OAc)(OCH (3))](PF (6)), 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), B (0)(4) = -0.00084 (7) cm (-1), B (2)( 4)= -0.002 (2) cm (-1), (4)(4) = -0.0082 (5) cm (-1), g (x) = 1.98 (1), g (y) = 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. |
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