Synthesis and Combined Experimental and Theoretical Characterization of Dihydro-tetraaza-acenes.

We present a combined experimental and theoretical study of electronic and optical properties of dihydro-tetraaza-acenes (DHTA). Using solvent-free condensation, we are able to synthesize not only DHTA5 but also the longer DHTA6 and DHTA7 molecules. We then investigate their gas-phase electronic structures by means of ab initio density functional calculations employing an optimally tuned range-separated hybrid functional.