Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone
By using slow evaporation, single crystals of BDSC (chemical name: 2-benzylidenehydrazine carboxamide) have been formed. A slow evaporation approach was used to generate BDSC single crystals. By using single-crystal XRD, the nonlinear characteristics of the material were studied. The presence of mol...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Advances in Materials Science and Engineering |
| Online Access: | http://dx.doi.org/10.1155/2022/4091119 |
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| author | N. Sudha S. Anbuselvi Sudhakar Jyothula A. Thiruppathi B. Vijayakumar Kartikeya Parmar G. Puthilibai Leevesh Kumar |
| author_facet | N. Sudha S. Anbuselvi Sudhakar Jyothula A. Thiruppathi B. Vijayakumar Kartikeya Parmar G. Puthilibai Leevesh Kumar |
| author_sort | N. Sudha |
| collection | DOAJ |
| description | By using slow evaporation, single crystals of BDSC (chemical name: 2-benzylidenehydrazine carboxamide) have been formed. A slow evaporation approach was used to generate BDSC single crystals. By using single-crystal XRD, the nonlinear characteristics of the material were studied. The presence of molecular groups was carefully examined using fundamental vibrational analysis. A Hirshfeld analysis was used to study the interactions between molecules. A series of UV-visible, photoluminescence, and VCD spectroscopic experiments were used to verify the optical characteristics of the material. In order to determine the electrical characteristics, dielectric investigations were carried out. Tests of Vickers hardness were used to measure mechanical strength. The SHG behaviour of the crystal was determined using the Kurtz–Perry method. To assess the molecule’s thermal stability, all quantitative calculations were performed using the B3LYP approach with a basis function of 6-31 + G(d,p) and TG/DTA experiments. |
| format | Article |
| id | doaj-art-172ef6d048044642a9a48bcce2ffb341 |
| institution | Kabale University |
| issn | 1687-8442 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Materials Science and Engineering |
| spelling | doaj-art-172ef6d048044642a9a48bcce2ffb3412025-02-03T05:49:58ZengWileyAdvances in Materials Science and Engineering1687-84422022-01-01202210.1155/2022/4091119Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde SemicarbazoneN. Sudha0S. Anbuselvi1Sudhakar Jyothula2A. Thiruppathi3B. Vijayakumar4Kartikeya Parmar5G. Puthilibai6Leevesh Kumar7PG & Research Department of PhysicsPG & Research Department of ChemistryDepartment of Electronics and Communications EngineeringDepartment of MathematicsDepartment of ChemistryDepartment of Mechanical EngineeringDepartment of ChemistryDepartment of Construction Technology & ManagementBy using slow evaporation, single crystals of BDSC (chemical name: 2-benzylidenehydrazine carboxamide) have been formed. A slow evaporation approach was used to generate BDSC single crystals. By using single-crystal XRD, the nonlinear characteristics of the material were studied. The presence of molecular groups was carefully examined using fundamental vibrational analysis. A Hirshfeld analysis was used to study the interactions between molecules. A series of UV-visible, photoluminescence, and VCD spectroscopic experiments were used to verify the optical characteristics of the material. In order to determine the electrical characteristics, dielectric investigations were carried out. Tests of Vickers hardness were used to measure mechanical strength. The SHG behaviour of the crystal was determined using the Kurtz–Perry method. To assess the molecule’s thermal stability, all quantitative calculations were performed using the B3LYP approach with a basis function of 6-31 + G(d,p) and TG/DTA experiments.http://dx.doi.org/10.1155/2022/4091119 |
| spellingShingle | N. Sudha S. Anbuselvi Sudhakar Jyothula A. Thiruppathi B. Vijayakumar Kartikeya Parmar G. Puthilibai Leevesh Kumar Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone Advances in Materials Science and Engineering |
| title | Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone |
| title_full | Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone |
| title_fullStr | Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone |
| title_full_unstemmed | Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone |
| title_short | Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone |
| title_sort | synthesis structural spectroscopic and hirshfeld surface analysis and dft investigation of benzaldehyde semicarbazone |
| url | http://dx.doi.org/10.1155/2022/4091119 |
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