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Structure-aromaticity-spectroscopy relationship in conjugated polymers

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Abstract

In this study, an effort has been made to analyze the aromaticity of oligomers of phenylenes and thiophenes, with the presence and absence of linkers using Nucleus-Independent Chemical Shift (NICS) as a descriptor. The relation between HOMO–LUMO gaps, reorganization and excitation energies with respective NICS values has been employed to develop a structure-aromaticity-conjugation spectroscopy relationship (SACSR). Results show that HOMO–LUMO gaps/excitation energies of various model systems exhibit linear relationships with the inverse of the NICS values, indicating the possible existence of the SACSR.

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Acknowledgements

Authors dedicate this contribution to Prof. Pratim Kumar Chattaraj on his 65th Birthday. The authors (MK, PS, and VS) acknowledge CSIR-CLRI and CSIR-4PI for providing the supercomputing facility. The authors thank the anonymous reviewers for their valuable comments and suggestions. MK gratefully acknowledges the Council of Scientific and Industrial Research (CSIR) for the CSIR-SRF fellowship (Grant No.: 31/006(0470)/2020-EMR-I, dated 12/10/2020). CSIR-CLRI Communication No.: 1820.

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  1. Masiyappan Karuppusamy and Shyam Vinod Kumar Panneer have contributed equally to this work.

Authors and Affiliations

  1. Centre for High Computing, CSIR-Central Leather Research Institute (CSIR-CLRI), Sardar Patel Road, Adyar, Chennai, 600 020, Tamil Nadu, India

    Masiyappan Karuppusamy & Venkatesan Subramanian

  2. Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201 002, Uttar Pradesh, India

    Masiyappan Karuppusamy

  3. Inorganic and Physical Chemistry, CSIR-Central Leather Research Institute (CSIR-CLRI), Sardar Patel Road, Adyar, Chennai, 600 020, Tamil Nadu, India

    Shyam Vinod Kumar Panneer & Venkatesan Subramanian

  4. Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur, Chennai, 603 203, Tamil Nadu, India

    Abigail Jennifer G & Elumalai Varathan

  5. Department of Chemistry, SRM University-AP, Amaravati, 522 240, Andhra Pradesh, India

    Mahesh Kumar Ravva

  6. Department of Chemistry, Indian Institute of Technology Madras, Chennai, 600 036, Tamil Nadu, India

    Venkatesan Subramanian

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Contributions

Masiyappan Karuppusamy and Shyam Vinod Kumar Panneer have carried out the calculations and analyzed the results with equal contributions to the manuscript. Abigail Jennifer G and Elumalai Varathan have contributed to the analysis of the results and preparation of the main manuscript text. Mahesh Kumar Ravva has contributed to the design of the work and critical discussions relevant to the intellectual content of the manuscript. Venkatesan Subramanian conceived the research problem, calculation methods and contributed to the overall preparation of the manuscript. All authors reviewed and gave approval to the final version of the manuscript.

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Karuppusamy, M., Panneer, S.V.K., Jennifer G, A. et al. Structure-aromaticity-spectroscopy relationship in conjugated polymers. Theor Chem Acc 142, 51 (2023). https://doi.org/10.1007/s00214-023-02989-8

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