https://doi.org/10.1140/epjs/s11734-026-02145-w
Regular Article
Growth, characterization and DFT studies of piperazinium dihydrogen phosphate single crystal: investigations on optoelectronic and antibacterial activities
1
PG Department of Chemistry, Shrimathi Devkunvur Nanalal Bhatt Vaishnav College for Women (Autonomous), Chennai-44, Tamil Nadu, India
2
Division of Chemistry, Freshman Engineering Department, Lakireddy Bali Reddy College of Engineering (Autonomous), 521230, Mylavaram, Andhra Pradesh, India
3
Physics Department, Andhra Loyola College (Autonomous), 522008, Vijayawada, A.P, India
4
Department of Chemistry, School of Applied Sciences and Humanities, Vignan’s Foundation for Science, Technology and Research, Vadlamudi, 522213, Guntur, Andhra Pradesh, India
5
Department of Chemistry, Holy Cross College (Autonomous), 620094, Nagercoil, Tamil Nadu, India
a
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b
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Received:
14
October
2025
Accepted:
19
January
2026
Published online:
12
February
2026
Abstract
A high-quality and promising second-order nonlinear optical single crystal, piperazinium dihydrogen phosphate (PDHP), was produced by the slow evaporation solution method utilizing piperazine and orthophosphoric acid as starting materials. The structural perfection of the grown crystal has been analyzed using X-ray diffraction studies, revealing its triclinic symmetry with P
space group. Furthermore, Fourier transform infrared spectroscopy (FTIR) analysis was performed to identify the different vibrational modes present in the PDHP compound. The PDHP exhibits dielectric properties, having a band gap of 2.32 eV. The molecular structure of PDHP has been verified using 1H and 31P NMR spectroscopy by identifying various chemical environments for protons and phosphorus. Thermogravimetric Analysis (TG) combined with differential thermal analysis (DTA) indicates that PDHP possesses good thermal stability up to 258 °C. Dielectric studies on PDHP were conducted over a frequency range of 50 Hz to 5 MHz at various temperatures. The synthesized PDHP crystal was utilized to assess its photoconductivity. Second-harmonic generation confirms the presence of optical nonlinearity in the PDHP crystal. Furthermore, the antimicrobial activity of the grown PDHP crystal was evaluated against various microbes. Hirshfeld surface analysis revealed various non-covalent interactions, among which H•••O accounted for up to 43% of the dominating interactions. A density functional theory study was conducted to investigate the electron density distribution using frontier molecular orbitals and molecular electrostatic potential.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjs/s11734-026-02145-w.
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© The Author(s), under exclusive licence to EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
