Growth, Crystal Structure, Optical Limiting and Third-Order Nonlinear Optical Properties of Bis(Thiourea) Lead Dinitrate
8 affiliations
- 1Faculty of Health and Life Sciences, INTI International University, Persiaran Perdana BBN, Putra Nilai, Nilai 71800, Negeri Sembilan, Malaysia
- 2Department of Chemistry, Er. Perumal Manimekalai College of Engineering, Hosur 635117, Tamilnadu, India
- 3Department of Chemistry, CMR Technical Campus, Kandlakoya, Medchal, Secunderabad 501401, Telangana, India
- 4Institute of General and Inorganic Chemistry, Academy of Sciences of the Republic of Uzbekistan, Tashkent 100170, Uzbekistan
- 5Chemistry Division, Department of H&S, CVR College of Engineering, Vastunagar, Mangalpalli Village, Rangareddy District, Ibrahimpatnam 501510, Telangana, India
- 6Department of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia
- 7Faculty of Engineering and Technology, Shinawatra University, Pathum Thani 12160, Thailand
- 8Department of Organic Chemistry, Faculty of Pharmaceutical Sciences, The Medical University of Silesia, Jagiellońska 4, 41-200 Sosnowiec, Poland
Abstract
Single crystals of bis(thiourea) lead dinitrate (BTD) were successfully grown by the slow evaporation solution growth technique. Single-crystal X-ray diffraction analysis revealed that BTD crystallizes in the centrosymmetric monoclinic crystal system with the space group P21/c. The phase purity and crystallinity of the grown crystals were confirmed by powder X-ray diffraction, while Fourier transform infrared (FTIR) spectroscopy verified the coordination of thiourea molecules with Pb2+ ions through characteristic vibrational bands. Surface morphology examined by scanning electron microscopy (SEM) showed well-developed crystal facets with only minor growth defects. Thermogravimetric and differential thermal analyses demonstrated that the crystal is thermally stable up to 188 °C. Diffuse reflectance spectroscopy (DRS) indicated excellent optical transparency in the visible region with an optical band gap of 3.27 eV, highlighting the material’s suitability for photonic applications. Photoluminescence studies exhibited an intense blue emission centered at 392 nm. Density functional theory (DFT) calculations, complemented by quantum theory of atoms in molecules (QTAIM), non-covalent interaction–reduced density gradient (NCI–RDG), electron localization function (ELF) and interaction region indicator (IRI) analyses, were performed to investigate the electronic band structure, density of states, molecular polarizability, and first-order hyperpolarizability, as well as the Pb(II) coordination environment and intermolecular interactions, providing insight into the electronic transitions governing the optical response. Hirshfeld surface and two-dimensional fingerprint analyses revealed that the crystal packing is predominantly stabilized by O···H/H···O hydrogen-bonding interactions. The third-order nonlinear optical properties were evaluated using the Z-scan technique, which demonstrated positive nonlinear refraction, self-focusing behavior, and significant nonlinear absorption, with a third-order nonlinear susceptibility of 0.9909 × 10−13 esu. Furthermore, the crystal exhibited efficient optical limiting with a threshold of 24.44 J cm−2, indicating that BTD is a promising candidate for nonlinear photonic and optical limiting applications. The potential application of these materials also highlights the importance of resource efficiency and sustainable manufacturing in future materials development.
Related
- Solvent effects on the electronic structure, excited states, and nonlinear optical properties of two anthracene-based chalcone derivatives: a DFT and TD-DFT study.
- Computational Evaluation of Carbazole–Chalcone Urea and Thiourea Derivatives Against EGFR: Molecular Docking, Pharmacokinetic Profiling, Target Prediction, and Molecular Dynamics Simulation
- Sulfur‐to‐Metal Single‐Atom Editing of a Thiourea Self‐Assembled Monolayer into an Adatom‐Bound N‐Heterocyclic Carbene Monolayer on Coinage Metal Surfaces
- A DFT-based systematic study on nonlinear optical properties of cyclocurcumin
- Exploration the influence of electron donor engineering on frequency-dependent nonlinear optical properties of anthraquinone-based chromophores: a DFT-ML approach
BibTeX
@article{barasarathi2026growth,
title = {{Growth, Crystal Structure, Optical Limiting and Third-Order Nonlinear Optical Properties of Bis(Thiourea) Lead Dinitrate}},
author = {Jayanthi Barasarathi and Sivaraman Shanmugam and A. Aditya Prasad and Palusamy Suppuraj and Kasi Venkatesan and Maher Fathalla and Potchanun Sripothong and Malgorzata Jeleń and Beata Morak Młodawska},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31213865},
url = {https://www.mdpi.com/1420-3049/31/21/3865},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Growth, Crystal Structure, Optical Limiting and Third-Order Nonlinear Optical Properties of Bis(Thiourea) Lead Dinitrate
AU - Jayanthi Barasarathi
AU - Sivaraman Shanmugam
AU - A. Aditya Prasad
AU - Palusamy Suppuraj
AU - Kasi Venkatesan
AU - Maher Fathalla
AU - Potchanun Sripothong
AU - Malgorzata Jeleń
AU - Beata Morak Młodawska
PY - 2026
DA - 2026/10/26
JO - Molecules
DO - 10.3390/molecules31213865
UR - https://www.mdpi.com/1420-3049/31/21/3865
AB - Single crystals of bis(thiourea) lead dinitrate (BTD) were successfully grown by the slow evaporation solution growth technique. Single-crystal X-ray diffraction analysis revealed that BTD crystallizes in the centrosymmetric monoclinic crystal system with the space group P21/c. The phase purity and crystallinity of the grown crystals were confirmed by powder X-ray diffraction, while Fourier transform infrared (FTIR) spectroscopy verified the coordination of thiourea molecules with Pb2+ ions through characteristic vibrational bands. Surface morphology examined by scanning electron microscopy (SEM) showed well-developed crystal facets with only minor growth defects. Thermogravimetric and differential thermal analyses demonstrated that the crystal is thermally stable up to 188 °C. Diffuse reflectance spectroscopy (DRS) indicated excellent optical transparency in the visible region with an optical band gap of 3.27 eV, highlighting the material’s suitability for photonic applications. Photoluminescence studies exhibited an intense blue emission centered at 392 nm. Density functional theory (DFT) calculations, complemented by quantum theory of atoms in molecules (QTAIM), non-covalent interaction–reduced density gradient (NCI–RDG), electron localization function (ELF) and interaction region indicator (IRI) analyses, were performed to investigate the electronic band structure, density of states, molecular polarizability, and first-order hyperpolarizability, as well as the Pb(II) coordination environment and intermolecular interactions, providing insight into the electronic transitions governing the optical response. Hirshfeld surface and two-dimensional fingerprint analyses revealed that the crystal packing is predominantly stabilized by O···H/H···O hydrogen-bonding interactions. The third-order nonlinear optical properties were evaluated using the Z-scan technique, which demonstrated positive nonlinear refraction, self-focusing behavior, and significant nonlinear absorption, with a third-order nonlinear susceptibility of 0.9909 × 10−13 esu. Furthermore, the crystal exhibited efficient optical limiting with a threshold of 24.44 J cm−2, indicating that BTD is a promising candidate for nonlinear photonic and optical limiting applications. The potential application of these materials also highlights the importance of resource efficiency and sustainable manufacturing in future materials development.
SN - 1420-3049
ER -