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Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour

  • Research Article-Chemistry
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Abstract

The current research was aimed to examine the NLO properties of novel benzodithiophene-based donor–acceptor (D-A)-type compounds (BDTD1–BDTD8) via structural modulation of reference compound (BDTR). Optimization of the reference compound (BDTR) along with eight derivatives was accomplished at M06/6-311G(d,p) level. Subsequently, the optimized geometries were further employed to execute additional analyses: UV–Vis absorption, natural population analysis (NPA), NLO, frontier molecular orbitals (FMOs) and natural bond orbital (NBO) properties at the above-mentioned functional. All the tailored compounds (BDTD1–BDTD8) were reported with less energy difference in comparison with BDTR. The descending order of compounds accordant to Egap values was found to be as BDTR > BDTD1 > BDTD8 > BDTD4 > BDTD2 > BDTD5 > BDTD7 > BDTD6 > BDTD3. Furthermore, assisted by FMOs analysis, density of states (DOS) computations demonstrated significant charge mobility from HOMO towards LUMO in the derivatives. Global reactivity descriptors correspond to Egap values, BDTD3 with least energy difference accompanied with less hardness (1.028 eV) and highest softness (0.486 eV) among all the derivatives. BDTD3 exhibited the highest value of λmax (717.211 nm) in all the designed compounds relative to BDTR (576.161 nm). For all fabricated chromophores, the βtot values are presented in the decreasing order: BDTD3 > BDTD7 > BDTD6 > BDTD5 > BDTD2 > BDTD4 > BDTD1 > BDTD8 > BDTR. Interestingly, the highest values as 2.324 × 10–27 and 4.302 × 10–32 esu of βtot and γtot, respectively, were indicated by BDTD3 compound. Valuable NLO findings explored that our derivatives might be significant candidates for nonlinear optics.

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Data Availability

All data generated or analysed during this study are included in this published article and its supplementary information files.

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Acknowledgements

Dr. Muhammad Khalid gratefully acknowledges the financial support of HEC Pakistan (project no. 20-14703/NRPU/R&D/HEC/2021). Authors are thankful for cooperation and collaboration of A.A.C.B from IQ-USP, Brazil, especially for his continuous support and providing computational laboratory facilities. A.A.C.B. (grant 2015/01491-3) is highly thankful to Fundação de Amparo à Pesquisa do Estado de São Paulo for the cooperation and financial assistance. The authors thank the Researchers Supporting Project number (RSP2023R29), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Institute of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan

    Muhammad Khalid, Rabia Maqsood & Iqra Shafiq

  2. Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan

    Muhammad Khalid, Rabia Maqsood & Iqra Shafiq

  3. Department of Education, Sukkur IBA University, Sukkur, 65200, Pakistan

    Rabia Baby

  4. Department of Chemistry, Division of Science and Technology, University of Education Lahore, Lahore, Pakistan

    Muhammad Adnan Asghar

  5. Wellman Center for Photomedicine, Harvard Medical School, Massachusetts General Hospital, Boston, MA, 02114, USA

    Sarfraz Ahmed

  6. Department of Chemistry, College of Science, King Saud University, Riyadh, Saudi Arabia

    Saad M. Alshehri

  7. Departamento de Química Fundamental, Instituto de Química, Universidade de Sao Paulo, Av. Prof. Lineu Prestes, 748, Sao Paulo, 05508-000, Brazil

    Ataualpa A. C. Braga

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  1. Muhammad Khalid
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Khalid, M., Maqsood, R., Shafiq, I. et al. Theoretical Approach towards Benzodithiophene-Based Chromophores with Extended Acceptors for Prediction of Efficient Nonlinear Optical Behaviour. Arab J Sci Eng 49, 339–359 (2024). https://doi.org/10.1007/s13369-023-08136-6

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