MesB-DIDOBNA-N was obtained in three steps from compound 1 (Figure We then undertook a computational study to understand the ground and excited state properties of MesB-DIDOBNA-N as well as the A-D-A system DIDOBNA-N (Figure ). Ground state calculations were carried out using Density Functional Theory (DFT) at the PBE0/6-31G(d,p) level in the gas phase.