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August 22, 2026Zeitschrift für Physikalische Chemie

Synthesis, growth, structural, spectral, quantum chemical, microhardness and nonlinear optical studies of sodium sulphanilate dihydrate

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Authors

JBJustin Balasingh Jebamalar BelciyaManonmaniam Sundaranar UniversityRARamasamy AnithaManonmaniam Sundaranar UniversityMRMohibulla Shah Mohamed RoshanManonmaniam Sundaranar University

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Implication

Experimental and quantum chemical analysis demonstrates high optical nonlinearity and charge transfer in sodium sulphanilate dihydrate, highlighting utility for optoelectronic devices.

Key Points

  • To synthesize sodium sulphanilate dihydrate single crystals and characterize their structural, quantum chemical, spectral, and nonlinear optical properties for optoelectronic applications.
  • Synthesized and grew single crystals of sodium sulphanilate dihydrate (SSDH) and confirmed crystalline phase via powder X-ray diffraction.
  • Optimized molecular geometry and calculated frontier molecular orbitals using density functional theory (DFT) and Mulliken charge analysis, validating functional groups with FT-IR and Raman spectroscopy.
  • Characterized optical properties using UV-Visible spectroscopy and evaluated nonlinear optical parameters using the Z-scan technique.
  • Crystal structure analysis revealed infinite cationic metal-organic frameworks of sodium and oxygen with alternating hydrophilic and hydrophobic layers along the c-axis.
  • Frontier molecular orbital computations demonstrated significant charge-transfer characteristics, chemical hardness, and electronegativity suited for optoelectronic devices.
  • Optical characterization showed a distinct UV absorption peak at 248 nm along with measurable nonlinear absorption coefficients, susceptibilities, and refractive index values via Z-scan.

Cite This Study

Belciya et al. (2026) studied this question.

synapsesocial.com/papers/6a89600eca7ade938187f0dahttps://doi.org/10.1515/zpch-2026-3014
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