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Title: In silico architecturing of novel hetero-aromatic bicyclic copolymers using particle swarm optimization algorithm
Authors: Thakral, Priyanka
Kapoor, Vinita
Bakhshi, A K
Keywords: Theoretical chemistry;Electrically conducting polymers;Conducting polymers;Electronic properties;Band gap;Particle swarm optimization;Copolymers;Bicyclic copolymers;Heteroaromatic copolymers
Issue Date: Jan-2014
Publisher: NISCAIR-CSIR, India
Abstract: Using the ab initio Hartree Fock crystal orbital band structure results of the homopolymers, viz., polypyrrolo[3,4-C]pyrrole, polythieno[3,4-C]thiophene and polyfurano[3,4-C]furan, the electronic properties of their novel binary and ternary copolymers have been investigated using particle swarm optimization algorithm in combination with simple negative factor counting and inverse iteration method. The in silico architecturing of each copolymer has efficiently returned optimal composition corresponding to the lowest band gap and maximum delocalized configuration. The nature of the hetero-atom is found to predominantly influence the electronic properties of the copolymers. Moreover, the component with lowest ionization potential is found to be present maximally in the optimum solutions of the respective copolymers. The fused bicyclic copolymers are predicted to be better intrinsic conductors than their constituent homopolymers due to the enhanced delocalization and quinoidal character in these systems.
Page(s): 9-16
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(01) [January 2014]

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