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.
Y. Appiarius, T. Stauch, E. Lork, P. Rusch, N. C. Bigall, A. Staubitz, "From a 1,2-azaborinine to large BN-PAHs via electrophilic cyclization: synthesis, characterization and promising optical properties", Org. Chem. Front. 2021, 8, 10-17.