Spectroscopy and Theoretical Calculations on Molecular Compounds

Our group possesses a strong expertise in spectroscopy and theoretical investigations of molecular compounds. Our favorites 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 in detail analyzed, explained and correlated with corresponding calculations on density functional theory (DFT) level. We use this approach in our joint projects helping others to understand their molecular systems with non-trivial electonic structures and intriguing spectroscopic properties.


A cis-Divacant Octahedral and Mononuclear Iron(IV) Imide.
K. Searles, S. Fortier,* M. M. Khusniyarov, P. J. Carroll, J. Sutter, K. Meyer,* D. J. Mindiola,* K. G. Caulton,* Angew. Chem. Int. Ed. 2014, 53, 14139–14143. link

An Intermediate Cobalt(IV) Nitrido Complex and its N-Migratory Insertion Product.
E. M. Zolnhofer, M. Käß, M. M. Khusniyarov, F. W. Heinemann, L. Maron, M. van Gastel, E. Bill, K. Meyer,* J. Am. Chem. Soc. 2014, 136, 15072–15078. link

The Electronic Ground State of [Fe(CO)3(NO)]: A Spectroscopic and Theoretical Study.
J. E. M. N. Klein, B. Miehlich, M. S. Holzwarth, M. Bauer, M. Milek, M. M. Khusniyarov, G. Knizia, H.-J. Werner, B. Plietker,* Angew. Chem. Int. Ed. 2014, 53, 1790–1794. 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

Manganese Nitride Complexes in Oxidation States III, IV, and V: Synthesis and Electronic Structure.
H. Kropp, A. E. King, M. M. Khusniyarov, F. W. Heinemann, K. M. Lancaster, S. SeBeer, E. Bill, K. Meyer,* J. Am. Chem. Soc. 2012, 134, 15538–15544. link

Tuning the light absorption of a molecular vanadium oxide system for enhanced photooxidation performance.
J. Forster, B. Rösner, M. M. Khusniyarov, C. Streb,* Chem. Comm. 2011, 47, 3114–3116. 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

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