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Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms

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Abstract

In this work, we have investigated the electronic, optoelectronic, optical, and thermodynamic properties of the parent molecules diphenanthro [3,4,5,6-efghi:3′,4′,5′,6′-uvabc]ovalene (C48H18), tribenzo[jk,mn,pq]dibenzo [5,6:7,8] pentapheno [2,1,14,13,12-stuvabcd] ovalene (C60H22), and its derivatives formed by through functionalization with chlorine and potassium atoms. All calculations were performed using Density Functional Theory (DFT) (HSE, ωB97XD, and CAM-B3LYP) and time-dependent density functional theory (TD-DFT), associated with the 6-31G(d) basis set. The results show that the molecules functionalized with potassium atoms have small gap energy values, which gives them good applications in electronics. These same molecules present a non-centrosymmetric architecture with a first hyperpolarizability value higher than that of the reference molecule for nonlinear optics, which is the paranitroaniline molecule. The high values of the average electric field, of the susceptibility, of the refractive index, and the small value of the dielectric constant of the molecules functionalized with potassium allow us to say that these molecules have good optoelectronic and photonic applications.

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All calculation performed in this work are computed using the quantum computational chemistry program Gaussian 16.

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Acknowledgements

The authors are grateful to the Center for High Performance Computing (CHPC), South Africa, for granting them access to their clusters and computational resources.

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Authors and Affiliations

  1. Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon

    Emmanuella Claudia Yibain Khokho, Fridolin Tchangnwa Nya & Alhadji Malloum

  2. Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein, 9300, South Africa

    Alhadji Malloum & Jeanet Conradie

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  1. Emmanuella Claudia Yibain Khokho
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Contributions

ECYK: conceptualization, methodology, validation, investigation, data curation, formal analysis, and writing—original draft; FTN: conceptualization, investigation, data curation, formal analysis, writing—review and editing, and supervision; AM: writing—review and editing; JC: writing—review and editing.

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Correspondence to Fridolin Tchangnwa Nya.

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Yibain Khokho, E.C., Tchangnwa Nya, F., Malloum, A. et al. Comparative study of electronic, optoelectronic, optical, and thermodynamic properties of two ovalene molecules and their derivatives functionalized with potassium and chlorine atoms. Polym. Bull. 80, 9531–9567 (2023). https://doi.org/10.1007/s00289-022-04525-3

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