A theoretical spectroscopy investigation of oxosumanenes

Using Density Functional Theory approaches, we investigate the structure and spectroscopic signatures of sumanene, monooxosumanene and trioxosumanene, three synthesised bowl-shaped compounds. The simulated properties include geometries, charges, polarisabilities, infrared and UV/visible spectra as well as complexation energies. Refined approaches have been considered (anharmonic frequencies, state-specific solvent model, dispersion-corrected DFT…) and a valuable agreement with experimental reference values is reached for most properties. The evolution of the electronic features of sumanene upon oxidation has been rationalised.