DFT study of electronic properties of oligo(1-amino-9,10-anthraquinone) pernigraniline model

Poly (1-amino-9,10-anthraquinone) (PAAQ) is regarded as one of the most versatileconducting polymers due to its excellent properties such as the environmental stability, goodelectro activity, high electrical conductivity, powerful specific electro capacity, fast reversibleredox ability, and its uses as electrode materials for biosensors [1]. Both naturally-occurringand synthetic anthraquinones have been used in the dye industry, biological research,pharmacy and medicine [2]. Several forms of PAAQ can be obtained by tuning twoparameters including the average oxidation state and the degree of protonation. PAAQ differsstructurally from other conducting polymers, as its electronic properties depend uponnitrogen heteroatom doped between constitutional phenyl rings in the backbone allowingchemical flexibility to access several oxidation states [3]. In the present work, the electronicproperties of a series of oligo (AAQ) in the pernigraniline base structures (PNB) from dimerup to octamer chains investigated using quantum chemical computations.