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Metaheuristic Crafting of Organic Donor-Acceptor -Donor Copolymers

Author

Listed:
  • Priyanka Thakrala

    (Department of Chemistry, St. Stephen’s College, University of Delhi, India)

  • A K Bakhshi b

    (PDM University, Sir Shankar Lal Professor of Chemistry, India)

Abstract

Particle swarm optimization has been integrated with negative factor counting technique and inverse iteration method for efficient tailoring of binary low band gap donor-acceptor-donor copolymers. The structures investigated in this study include pyrrole and silole donor moieties in combination with carbonyl and dicyanomethylene acceptor groups respectively. A comparative examination of the electronic properties of all the possible donor and acceptor combinations has been done using the band structure results derived from ab-initio Hartree Fock crystal orbital calculations. The pyrrole-carbonyl donor-acceptor packaging is found to return lowest band gap combination. The DOS distributions of the investigated binary D-A-D

Suggested Citation

  • Priyanka Thakrala & A K Bakhshi b, 2017. "Metaheuristic Crafting of Organic Donor-Acceptor -Donor Copolymers," Organic & Medicinal Chemistry International Journal, Juniper Publishers Inc., vol. 3(1), pages 16-22, July.
    • Handle: RePEc:adp:jomcij:v:3:y:2017:i:1:p:16-22
    DOI: 10.19080/OMCIJ.2017.03.555605
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