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A Computational Insight on Designing Low Electronic Energy Gap (Benzothiadiazole/ Benzoselenadiazole – Pyrrole) copolymers
  • Pinar Seyiddanlioglu Sirin,
  • Pervin Civcir,
  • canan unaleroglu
Pinar Seyiddanlioglu Sirin
Hacettepe Universitesi

Corresponding Author:[email protected]

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Pervin Civcir
Ankara University
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canan unaleroglu
Hacettepe Universitesi
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Organic conductive polymers have great significance due to their wide range of applications in optoelectronics and material sciences. In this study, pyrrole-benzothiadiazole/benzoselenadiazole based type green polymers were undertaken computational work to investigate the solubility of polymers. Structural, electronic, and optical properties of eight different polymers were predicted using DFT and TD-DFT at B3LYP/6-31G level on semi-empirical PM6-optimized geometries. It has been shown that the calculation results of synthesized green polymers are in great agreement with the experimental results. Alkylated 4,7-di(1H-pyrrol-2-yl)benzo-[c][1,2,5]thiadiazole (PB1) and 4,7-di(1H-pyrrol-2-yl)benzo[c][1,2,5]selenadiazole (PB7) monomers were studied to investigate the effect of alkyl chains on their electronic and optical properties. Butyl substituted more soluble polymers were shown to have low electronic energy gaps (1.27-1.55 eV). Moreover, the electronic energy gap values of the studied polymeric structures are in the appropriate range of technological applications (1.24-2.18 eV). The approach utilized in this study can be used to design new semi-conducting polymers.
01 Sep 2020Submitted to International Journal of Quantum Chemistry
02 Sep 2020Submission Checks Completed
02 Sep 2020Assigned to Editor
16 Sep 2020Reviewer(s) Assigned
23 Sep 2020Review(s) Completed, Editorial Evaluation Pending
24 Sep 2020Editorial Decision: Revise Major
20 Nov 20201st Revision Received
21 Nov 2020Submission Checks Completed
21 Nov 2020Assigned to Editor
23 Nov 2020Reviewer(s) Assigned
25 Nov 2020Review(s) Completed, Editorial Evaluation Pending
25 Nov 2020Editorial Decision: Accept