Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal
NaHC2O4∙H2O single crystals were obtained via a low-temperature solution growth process. For recrystallization, a few excellent and faultless seed crystals were selected and a transparent single crystal of NaHC2O4∙H2O measuring 18 × 10 × 5 mm3 was formed in 15 days. The extracted crystals were stabl...
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Elsevier
2025-05-01
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| author | Ramki Chakaravarthy S. Suresh R. Gomathi Yirong Geng Wei Ren R. Ezhil Vizhi |
| author_facet | Ramki Chakaravarthy S. Suresh R. Gomathi Yirong Geng Wei Ren R. Ezhil Vizhi |
| author_sort | Ramki Chakaravarthy |
| collection | DOAJ |
| description | NaHC2O4∙H2O single crystals were obtained via a low-temperature solution growth process. For recrystallization, a few excellent and faultless seed crystals were selected and a transparent single crystal of NaHC2O4∙H2O measuring 18 × 10 × 5 mm3 was formed in 15 days. The extracted crystals were stable, non-hygroscopic, and had a noticeable clarity. The thermodynamics processes are examined, focusing on supersaturation, nucleation, and the size of the nucleus in the context of homogeneous nucleation. Additionally, the induction time, critical supersaturation ratio for crystallization, and the width of the metastable zone are analyzed using the solubility data of the crystallized substance. NaHC₂O₄·H₂O single crystal crystallized in triclinic crystal structure and shows a centrosymmetric space group, was recorded and analyzed using single crystal X-ray diffraction (XRD) and this crystal is one among the triclinic system. Stretching vibrations of the molecules in the NaHC₂O₄·H₂O single crystal were identified through Fourier transform infrared spectroscopy (FTIR) at different temperature (30, 100, 200, 300, 400 and 500 °C) and Fourier transform Raman spectroscopy (FT-Raman) analysis. The band structure and density of states calculations were performed using Density Functional Theory (DFT), and the energy gap was determined as 4.83 eV. The molecular interactions of the grown crystal were analyzed using Hirshfeld surface analysis. The corresponding 2D fingerprint plots have been discussed in detail to provide further insights into these interactions. The confirmation of frequency doubling from the mirror image structure is caused by the dehydration of the structural water molecules under laser irradiation and the results are detailed in the discussion sections. |
| format | Article |
| id | doaj-art-73c2df28ce424c9abda5cca3583006a4 |
| institution | DOAJ |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
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| series | Results in Chemistry |
| spelling | doaj-art-73c2df28ce424c9abda5cca3583006a42025-08-20T03:10:47ZengElsevierResults in Chemistry2211-71562025-05-011510216410.1016/j.rechem.2025.102164Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystalRamki Chakaravarthy0S. Suresh1R. Gomathi2Yirong Geng3Wei Ren4R. Ezhil Vizhi5Department of Physics, Saveetha Engineering College (Autonomous), Chennai 602105, India; Corresponding authors at: Department of Physics, Saveetha Engineering College (Autonomous), Chennai 602105, Centre for Functional Materials, Vellore Institute of Technology, Vellore 632104, India.Department of Physics, Saveetha Engineering College (Autonomous), Chennai 602105, IndiaDepartment of Physics, Allied Health Sciences, Dr. M. G. R. Educational and Research Institute, Chennai 600077, IndiaPhysics Department and International Center of Quantum and Molecular Structure, Shanghai University, Shanghai 200444, ChinaPhysics Department and International Center of Quantum and Molecular Structure, Shanghai University, Shanghai 200444, China; Materials Genome Institute and Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University, Shanghai 200444, China; Corresponding author at: Physics Department and International Center of Quantum and Molecular Structure, Shanghai University, Shanghai 200444, China.Centre for Functional Materials, Vellore Institute of Technology, Vellore 632104, India; Corresponding authors at: Department of Physics, Saveetha Engineering College (Autonomous), Chennai 602105, Centre for Functional Materials, Vellore Institute of Technology, Vellore 632104, India.NaHC2O4∙H2O single crystals were obtained via a low-temperature solution growth process. For recrystallization, a few excellent and faultless seed crystals were selected and a transparent single crystal of NaHC2O4∙H2O measuring 18 × 10 × 5 mm3 was formed in 15 days. The extracted crystals were stable, non-hygroscopic, and had a noticeable clarity. The thermodynamics processes are examined, focusing on supersaturation, nucleation, and the size of the nucleus in the context of homogeneous nucleation. Additionally, the induction time, critical supersaturation ratio for crystallization, and the width of the metastable zone are analyzed using the solubility data of the crystallized substance. NaHC₂O₄·H₂O single crystal crystallized in triclinic crystal structure and shows a centrosymmetric space group, was recorded and analyzed using single crystal X-ray diffraction (XRD) and this crystal is one among the triclinic system. Stretching vibrations of the molecules in the NaHC₂O₄·H₂O single crystal were identified through Fourier transform infrared spectroscopy (FTIR) at different temperature (30, 100, 200, 300, 400 and 500 °C) and Fourier transform Raman spectroscopy (FT-Raman) analysis. The band structure and density of states calculations were performed using Density Functional Theory (DFT), and the energy gap was determined as 4.83 eV. The molecular interactions of the grown crystal were analyzed using Hirshfeld surface analysis. The corresponding 2D fingerprint plots have been discussed in detail to provide further insights into these interactions. The confirmation of frequency doubling from the mirror image structure is caused by the dehydration of the structural water molecules under laser irradiation and the results are detailed in the discussion sections.http://www.sciencedirect.com/science/article/pii/S221171562500147XNucleationCrystal growthFTIRDFTNLO |
| spellingShingle | Ramki Chakaravarthy S. Suresh R. Gomathi Yirong Geng Wei Ren R. Ezhil Vizhi Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal Results in Chemistry Nucleation Crystal growth FTIR DFT NLO |
| title | Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal |
| title_full | Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal |
| title_fullStr | Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal |
| title_full_unstemmed | Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal |
| title_short | Nucleation kinetics, FTIR, DFT and Hirshfeld surface analysis of sodium hydrogen oxalate hydrate (NaHC2O4∙H2O) single crystal |
| title_sort | nucleation kinetics ftir dft and hirshfeld surface analysis of sodium hydrogen oxalate hydrate nahc2o4∙h2o single crystal |
| topic | Nucleation Crystal growth FTIR DFT NLO |
| url | http://www.sciencedirect.com/science/article/pii/S221171562500147X |
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