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Thermal, mechanical and topological studies on single crystal of propyl-p-hydroxybenzoate

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Abstract

The presence of benzene ring in the compound makes benzoates excellent candidates for nonlinear optical applications. Single crystal of propyl-p-hydroxybenzoate belonging to the benzoate family was synthesised using slow evaporation solution growth technique. Information about the crystal structure like unit cell parameters and crystal system was determined by powder X-ray diffraction studies. Mechanical studies were studied using Vickers microhardness tester and thermal stability of the compound was assessed using thermogravimetric analysis. The activation energy was calculated using Coats-Redfern method. The “van der Waals interaction and strong repulsion” are examined through the “non-covalent interaction”. By using “reduced density gradient” and Multiwfn to graph the data, these interactions have been scrutinized. The inter and intramolecular charge transfer of propyl-p-hydroxybenzoate has been determined using topological investigations utilizing atoms in molecules package.

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Funding

The authors are thankful to Director CSIR-NPL for encouragement to make this present work possible. One of the authors Divyansh Joshi is thankful to DST-INSPIRE for providing financial support and AcSIR for academic registration.

Author information

Authors and Affiliations

  1. Indian Reference Materials (BND) Division, CSIR – National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi, 110012, India

    Divyansh Joshi, N. Vijayan,  Kiran,  Jyoti, Preeti Goswami & Govind Gupta

  2. Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, 201002, India

    Divyansh Joshi, N. Vijayan,  Kiran,  Jyoti, Preeti Goswami & Govind Gupta

  3. PG & Research, Department of Physics, Cauvery College for Women (Autonomous), Tiruchirappalli, 620018, India

    M. Kavimani

  4. Department of Physics, Centre for Research, Aringnar Anna Government Arts College, Tiruchirappalli, 621211, India

    V. Balachandran

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  1. Divyansh Joshi
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  2. N. Vijayan
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  3. Kiran
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Contributions

DJ: Investigation, Methodology, Writing—original draft, Writing—review & editing. NV: Conceptualization, supervision. K: Investigation, Writing—review and editing, Formal analysis, Methodology. J: Writing—review and editing. PG: Writing—review and editing. MK: Writing—review & editing, Formal analysis. GG: Writing—review and editing. VB: Writing—review & editing, Formal analysis.

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Correspondence to N. Vijayan.

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Joshi, D., Vijayan, N., Kiran et al. Thermal, mechanical and topological studies on single crystal of propyl-p-hydroxybenzoate. J Mater Sci: Mater Electron 35, 327 (2024). https://doi.org/10.1007/s10854-024-12050-4

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