Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT)
The use of molecular spectroscopy has grown significantly as a method for analysis, examine the spectra of atoms and molecules provides a thorough understanding of their composition. To grasp their structure, it's essential to have a solid grasp of the forces holding them together. A comprehens...
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Elsevier
2025-07-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822825001248 |
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| author | John Henry Rakini Chanderasekaran Subramanian Nithiyanantham |
| author_facet | John Henry Rakini Chanderasekaran Subramanian Nithiyanantham |
| author_sort | John Henry Rakini Chanderasekaran |
| collection | DOAJ |
| description | The use of molecular spectroscopy has grown significantly as a method for analysis, examine the spectra of atoms and molecules provides a thorough understanding of their composition. To grasp their structure, it's essential to have a solid grasp of the forces holding them together. A comprehensive theoretical and experimental investigation into the optimized shape and vibrational frequencies of 3,6-dihydroxypyridazine (DHP) was carried out employing the DFT/B3LYP method with a 6–31 +G level of theory. For these calculations, we utilized the Gaussian 09w program, which was backed by Gauss View 5.08 software. In this study documented the FT-IR and FT-Raman spectra for the chosen system. Further, determined Mulliken population analysis, Molecular electrostatic potential (MEP), HOMO-LUMO energy gap, and Reduced density gradient of the title compound were also analyzed. Finally, it is explored the global reactivity descriptors and the temperature-dependent thermodynamic properties of the compound using the B3LYP/6–31 +G method. |
| format | Article |
| id | doaj-art-df4453e1b64d41a0a490c4ec3066202b |
| institution | Kabale University |
| issn | 2949-8228 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj-art-df4453e1b64d41a0a490c4ec3066202b2025-08-20T03:40:02ZengElsevierNext Materials2949-82282025-07-01810060610.1016/j.nxmate.2025.100606Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT)John Henry Rakini Chanderasekaran0Subramanian Nithiyanantham1Centre for Research-Department of Physics, Arignar Anna Government Arts College, Musiri, Tiruchirappalli 621211, IndiaPG and Research Department of Physics, Thiru. Vi. Kalyanansundaram Govt Arts & Science College, Thiruvarur, Tamil Nadu 603203, India; Corresponding author.The use of molecular spectroscopy has grown significantly as a method for analysis, examine the spectra of atoms and molecules provides a thorough understanding of their composition. To grasp their structure, it's essential to have a solid grasp of the forces holding them together. A comprehensive theoretical and experimental investigation into the optimized shape and vibrational frequencies of 3,6-dihydroxypyridazine (DHP) was carried out employing the DFT/B3LYP method with a 6–31 +G level of theory. For these calculations, we utilized the Gaussian 09w program, which was backed by Gauss View 5.08 software. In this study documented the FT-IR and FT-Raman spectra for the chosen system. Further, determined Mulliken population analysis, Molecular electrostatic potential (MEP), HOMO-LUMO energy gap, and Reduced density gradient of the title compound were also analyzed. Finally, it is explored the global reactivity descriptors and the temperature-dependent thermodynamic properties of the compound using the B3LYP/6–31 +G method.http://www.sciencedirect.com/science/article/pii/S294982282500124836-dihydroxypyridazineSpectroscopicDensity functional theoryMEPHOMO-LUMO gap |
| spellingShingle | John Henry Rakini Chanderasekaran Subramanian Nithiyanantham Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) Next Materials 3 6-dihydroxypyridazine Spectroscopic Density functional theory MEP HOMO-LUMO gap |
| title | Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) |
| title_full | Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) |
| title_fullStr | Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) |
| title_full_unstemmed | Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) |
| title_short | Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT) |
| title_sort | spectroscopic physico chemical and thermodynamic investigatations on 3 6 dihydroxypyridazine density functional theory dft |
| topic | 3 6-dihydroxypyridazine Spectroscopic Density functional theory MEP HOMO-LUMO gap |
| url | http://www.sciencedirect.com/science/article/pii/S2949822825001248 |
| work_keys_str_mv | AT johnhenryrakinichanderasekaran spectroscopicphysicochemicalandthermodynamicinvestigatationson36dihydroxypyridazinedensityfunctionaltheorydft AT subramaniannithiyanantham spectroscopicphysicochemicalandthermodynamicinvestigatationson36dihydroxypyridazinedensityfunctionaltheorydft |