Spectroscopic and Theoretical Studies on Metal Complexes

Our group possesses a strong expertise in spectroscopy and theoretical investigations of molecular compounds. Our favorite objects are paramagnetic metal complexes, spin-coupled species, and compounds featuring open-shell radical ligands. The experimental data obtained from crystallography, electronic absorption, IR, Raman, NMR, EPR, Mössbauer spectroscopy, and magnetic measurements are analyzed in detail, explained and correlated with corresponding theoretical calculations at the density functional theory (DFT) level. We use this approach in joint projects helping our collaborators to understand their molecular systems with non-trivial electronic structures and intriguing spectroscopic properties.

Selected Publications:

Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron Complexes.
D. U. Sorsche, M. Miehlich, K. Searles, G. Gouget, E. M. Zolnhofer, S. Fortier, C.-H. Chen, M. R. Gau, P. J. Carroll, C. B. Murray, K. G. Caulton, M. M. Khusniyarov,* K. Meyer,* D. J. Mindiola,*
J. Am. Chem. Soc. 2020, 142, 8147–8159.  link

Dinuclear Iron(III) and Cobalt(III) Complexes Featuring a Biradical Bridge: Their Molecular Structures and Magnetic, Spectroscopic, and Redox Properties.
D. Mondal, M. C. Majee, S. Kundu, M. Mörtel, G. Abbas, A. Endo, M. M. Khusniyarov,* M. Chaudhury,*
Inorg. Chem. 2018, 57, 1004–1016. link

Tuning Spin-Spin Coupling in Quinonoid-Bridged Dicopper(II) Complexes through Rational Bridge Variation.
D. Schweinfurth, M. M. Khusniyarov,* D. Bubrin, S. Hohloch, C.-Y. Su, B. Sarkar,*
Inorg. Chem. 2013, 52, 10332–10339. link

Square-Planar Iridium(II) and Iridium(III) Amido Complexes Stabilized by a PNP Pincer Ligand.
J. Meiners, M. G. Scheibel, M.-H. Lemée-Cailleau, S. A. Mason, M. B. Boeddinghaus, T. F. Fässler, E. Herdtweck, M. M. Khusniyarov,* S. Schneider,*
Angew. Chem. Int. Ed. 2011, 50, 8184–8187. link

Synthesis, Structure, and Reactivity of an Iron(V) Nitride.
J. J. Scepaniak, C. S. Vogel, M. M. Khusniyarov, F. W. Heinemann, K. Meyer,* J. M. Smith,*
Science 2011, 331, 1049–1052. link