Theoretical investigation of series of diazafluorene-functionalized TTFs by using density functional method

Quantum chemical calculations of energies, geometrical structure and electronic parameters of diazafluorene-functionalized TTFs 1-4 were carried out by using density functional (DFT/B3LYP) method with 6-31G(d,p) as basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that chemical activity of the molecule. The local reactivity descriptor analysis is performed to find the reactive sites within molecule.