Metaheuristic Crafting of Organic Donor-Acceptor -Donor Copolymers

Priyanka Thakrala and A K Bakhshi B
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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

Organic & Medicinal Chemistry International Journal, 2017, vol. 3, issue 1, 16-22

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

Keywords: juniper publishers:Medicinal Chemistry; Biochemistry Journal; Pharmacology Journal; biochemical pharmacology; molecular pharmacology; biochemistry; open access journals; peer reviewed journals; Open Access; Journal of Molecular Biochemistry; International Research Journal of Pure and Applied Chemistry; World Journal of Biological Chemistry; Biochemistry and Analytical Biochemistry; Biochemistry & Physiology: Open Access; Molecular Biology International; Plant Biochemistry & Physiology; International Journal of Molecular Sciences; Journal of Clinical and Medical Genomics; Environmental Analytical Chemistry; Medicinal Chemistry; Juniper publishers reivews (search for similar items in EconPapers)
Date: 2017
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Persistent link: https://EconPapers.repec.org/RePEc:adp:jomcij:v:3:y:2017:i:1:p:16-22

DOI: 10.19080/OMCIJ.2017.03.555605

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