QD267 : Theoretical study of structural and electronic properties of aniline-aminoanthraquinon as a building block for conducting copolymer
Thesis > Central Library of Shahrood University > Chemistry > MSc > 2016
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Abstarct: In this study, structural and electronic properties of prepared cooligomers from couple aniline and 1-amino-9,10-anthraquinone monomers (ANI and AAQ) were investigated theoretically. These oligomers include dimmer, tetramer, hexamer, and octamer in form of aniline (PNB). To perform quantum calculations the DFT-B3LYP/631G** level of theory. For all three states neutral, cationic, and anionic, the average deviation from planarity reduces by increasing chain lenghth of co-oligomers. In doped states, particulary p-type, the length of single bonds (C-C and C-N) double bonds (C=C and C=N) alongs π-conjugated system take equivalent values. Results obtained from frontier orbitals calculation show that energy gap between HOMO and LUMO decreases with growth in the oligomer chain which indicates an improvement in conductivity. Furthermore, the amount of energy gap for both doped state (n, p), particular in the p-type doped, has more reduction in comparison with neutral state. Comparison of band gap values of these three oligomer shows that in neutral state and p-type doped, movement of electrical charge carriers in the co-oligomer is better than homo oligomers. Results of simulated UV/Vis spectrums for cooligomer show a growing process in λ_max and a decreasing process in excitation energies by increasing the oligomer chain. Observed red shift in the visible spectrum of this class of molecules with increasing chain length and doped cooligomers cause ease of hole injection speed. distribution of electric charge density on the aniline rings along oligomer chain in cooligomer is better than both homo oligomers and by increasing oligomeric chain length, electric charge distributes more uniformly.
Keywords:
#Density functional theory #Conducting polymers #Co-oligomer #Aniline #1-amino-9 #10-anthraquinone Link
Keeping place: Central Library of Shahrood University
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Keeping place: Central Library of Shahrood University
Visitor: