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Growth, spectroscopic, mechanical, thermal, antimicrobial and DFT studies of piperidinium hydrogen oxalate

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Abstract

An organic single crystal of piperidinium hydrogen oxalate was grown from aqueous solution by slow evaporation solution growth technique. Single crystal X-ray diffraction study revealed that the PHO crystal belongs to orthorhombic system with space group of P212121. The grown crystal was characterized by various analytical and spectroscopic techniques such as FT-IR, UV–Vis spectroscopy and Vicker’s microhardness test. UV–Vis–NIR study showed that the PHO crystal has a wide transmission window. The thermal stability of the crystal was studied using thermo-gravimetric and differential scanning calorimetric analyses. Further, the synthesized compound was screened for its in vitro antibacterial and antifungal activity. The theoretical analysis was done by density functional theory (DFT) using B3LYP/6-31G (d, p) level of method. Thermodynamic properties, HOMO–LUMO gap and first hyperpolarizability were determined theoretically.

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Authors and Affiliations

  1. Department of Physics, Government Arts College, Coimbatore, Tamil Nadu, 641 018, India

    P. Karthiga Devi & K. Venkatachalam

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  1. P. Karthiga Devi
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Karthiga Devi, P., Venkatachalam, K. Growth, spectroscopic, mechanical, thermal, antimicrobial and DFT studies of piperidinium hydrogen oxalate. J Mater Sci: Mater Electron 28, 8061–8073 (2017). https://doi.org/10.1007/s10854-017-6512-7

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  • DOI: https://doi.org/10.1007/s10854-017-6512-7

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