Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide

The n-π∗ and π-π∗ electronic transitions of mesoionic compounds in gas-phase and in DMSO have been calculated using the TD-DFT approach in combination with B3LYP and PBE1PBE hybrid functionals. The solvent effects have been included using the PCM method.