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Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material

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Abstract

The quality 2-amino-5-chloropyridinium 4-aminobenzoate (2A5ClP4AB) single crystals were grown in methanol solvent by employing the solvent evaporation technique. The stoichiometry ratio of 2A5ClP4AB was confirmed by microanalysis. The melting point, decomposition, crystalline phase, purity, and specific heat capacity of 2A5ClP4AB crystal were explored by thermogravimetric-differential thermal analyses (TG–DTA), differential scanning calorimetry (DSC), and modulated scanning calorimetry (MDSC) methods. The various dielectric properties of 2A5ClP4AB single crystal concerning temperature and frequency were examined by dielectric measurements. The nonlinear optical (NLO) parameters such as dipole moment, polarizability, first-order hyperpolarizability, and second-order hyperpolarizabilities of the 2A5ClP4AB molecule were computed using density functional theory (DFT) by utilizing the Gaussian 09 program. The figured HOMO–LUMO energies of 2A5ClP4AB demonstrate the occurrence of a charge transfer mechanism, whereas the MESP map illustrates how various molecular interactions took place in it. Hirshfeld surface analyses helped to decode the nature of the interactions and packing structure of the crystals. The above studies were intended to explore the structural, thermal, electrical and NLO properties of 2A5ClP4AB and also to strengthen its effectiveness for optoelectronic and frequency conversion applications.

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Acknowledgements

The authors are grateful to Dr. N.S.Venkatramanan for his help in the quantum chemical calculations.

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Authors and Affiliations

  1. Department of Physics, K.Ramakrishnan College of Engineering, Tiruchirappalli, 621 112, India

    Kannan. V.

  2. Crystal Research Laboratory, Department of Physics, University College of Engineering, BIT Campus, Anna University, Tamil Nadu, Tiruchirappalli, 620024, India

    Santha. A. & Brahadeeswaran. S.

  3. Department of Physics, Agni College of Technology, Chennai, 600130, India

    Sugumar. P.

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  1. Kannan. V.
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  2. Santha. A.
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  3. Sugumar. P.
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  4. Brahadeeswaran. S.
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Contributions

All authors contributed to the study conception and design. Material synthesis, growth, and characterization were performed by V. Kannan, A. Santha, and P.Sugumar. The interpretation and manuscript preparation is done by V. Kannan and S. Brahadeswaran. The first draft of the manuscript was written by V. Kannan, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Brahadeeswaran. S..

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V., K., A., S., P., S. et al. Investigations on thermal, dielectric, and quantum chemical calculations of 2-amino-5-chloropyridinium 4-aminobenzoate: a nonlinear optical material. Struct Chem 35, 977–991 (2024). https://doi.org/10.1007/s11224-023-02232-x

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