Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex 
Exhibiting a Tetragonally Compressed Geometry

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

doi:10.1021/ic701665u

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Scheifele, Q., Riplinger, C., Neese, F., Weihe, H., Barra, A.-L., Juranyi, F., et al. (2008). Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry. Inorganic Chemistry, 47(2), 439-447. doi:10.1021/ic701665u.

Cite as: https://hdl.handle.net/21.11116/0000-0008-33B0-7

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,= −0.00084(7) cm^-1,= −0.002(2) cm^-1,= −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.