The structure of new molecules can be determined experimentally by using spectroscopic techniques. When molecules reach a certain size, however, it becomes more and more difficult to determine the structural motives of the molecules by interpreting isolated or overlapping signals in a spectrum. Quantum chemical calculations of spectroscopic properties like wavelengths and intensities are of tremendous help in the interpretation of experimental spectra. In our group we develop such methods, with a focus on NMR spectroscopy.
H. Schrey, T. Scheele, C. Ulonska, D. L. Nedder, T. Neudecker, P. Spiteller, M. Stadler, “Alliacane-Type Secondary Metabolites from Submerged Cultures of the Basidiomycete Clitocybe nebularis”, J. Nat. Prod. 2022, DOI: acs.jnatprod.2c00554.