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Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics

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Abstract

Herein theoretical study, we designed sixteen conjugated arylated α, β unsaturated carbonyl thiophene based compounds by using density functional theory (DFT) and time-dependent (TD) density functional theory at modified Perdue Wang density functional MPW1PW91 functional with 6-31G (d, p) basis set. Ground and excited state geometries, electronic and photophysical characteristics of designed molecules are evaluated by assuming the electron-donating and electron-withdrawing effects of the substituents that are attached to these newly designed molecules. Furthermore, calculation of vibrational spectra, time-dependent effect, isotopic substitution effect and force constant along with thermodynamic quantities are also carried out by using MOPAC (Molecular Orbital Package) with strong implementation of semi empirical Hamiltonians. The results reveal that our designed molecules can be a good candidates for electroluminescent and optoelectronic devices for further fabrication of solar cell devices.

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Acknowledgments

The authors acknowledged the technical support for this computational analysis provided by Punjab Bio-Energy Institute (PBI), Faisalabad and Department of Chemistry, University of Agriculture, Faisalabad (UAF), 38040, Pakistan.

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Authors and Affiliations

  1. Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan

    Tayyaba Iftikhar & Usman Ali

  2. Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei, Key Laboratory of Material Chemistry and Service Failure, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan, 430074, People’s Republic of China

    Tayyaba Iftikhar

  3. Beijing National Laboratories for Molecular Sciences, Key Laboratories of Organic Solids, Institute of Chemistry Chinese Academy of Sciences, Beijing, 100190, People’s Republic of China

    Usman Ali

  4. University of Chinese Academy of Sciences, Beijing, 100190, People’s Republic of China

    Usman Ali

  5. College of Chemistry, Zhengzhou University, 100 Science Avenue, Zhengzhou, Henan, 450001, People’s Republic of China

    Muhammad Shoaib

Authors
  1. Tayyaba Iftikhar
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  2. Usman Ali
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  3. Muhammad Shoaib
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Correspondence to Usman Ali.

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Iftikhar, T., Ali, U. & Shoaib, M. Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics. J Mol Model 26, 342 (2020). https://doi.org/10.1007/s00894-020-04597-w

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  • DOI: https://doi.org/10.1007/s00894-020-04597-w

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