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Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds

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Abstract

We have investigated liquid crystalline p-azoxyanisole and azobenzene based compounds using reported experimental crystal structure data and molecular dynamic study to understand the underlying reasons why p-azoxyanisole shows mesophase and not azobenzene compounds. Simulated moduli and molecular polarizabilities of PAA are in agreement with the reported experimental values. This study also gives an insight to understand the structure–property relation in these compounds. For the first time, topological data analysis has been carried out using two-dimensional plot that is generated using \( platon\) and.cif files of different compounds.

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Acknowledgements

We thank Prof. Pawel Pilarczyk, Universidade do Minho, Portugal for sharing with us the necessary software to compute Betti numbers from bitmap images.

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Authors and Affiliations

  1. Department of Physics, Sri Mahadeshwara GFGC, Chamarajanagar, Kollegal , 571 440, India

    P Srinivas

  2. Department of Physics, PET Research Foundation, Mandya, University of Mysore, India

    P Srinivas & J Mahadev

  3. Department of Physics, Maharani’s Science College for Women, Mysuru , 570 005, India

    K Hemalatha

  4. Department of Physics, Karnataka State Open University, Mukthagangothri, Mysuru , 570 006, India

    M B Nandaprakash

  5. Department of Materials Science, University of Mysore, Mysuru , 570 005, India

    R Somashekar

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  1. P Srinivas
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  2. J Mahadev
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Correspondence to M B Nandaprakash.

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Srinivas, P., Mahadev, J., Hemalatha, K. et al. Topological analysis and molecular modelling of liquid crystalline p-azoxyanisole and azobenzene compounds. Pramana - J Phys 97, 102 (2023). https://doi.org/10.1007/s12043-023-02568-3

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  • DOI: https://doi.org/10.1007/s12043-023-02568-3

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