Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II)
A novel coordination compound, [Co(L)2(H2O)4], was synthesized from aqueous solutions of Co(NO3)2 and the ligand 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (HL, C5H6N2O2S2). In the monoclinic crystals (space group P21/c), the cobalt(II) ion is located about a centre of symmetry and is o...
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International Union of Crystallography
2025-01-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | https://journals.iucr.org/paper?S2056989024011939 |
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| author | Ekaterina Kinshakova Batirbay Torambetov Simranjeet Kaur Jamshid Ashurov Shakhnoza Kadirova |
| author_facet | Ekaterina Kinshakova Batirbay Torambetov Simranjeet Kaur Jamshid Ashurov Shakhnoza Kadirova |
| author_sort | Ekaterina Kinshakova |
| collection | DOAJ |
| description | A novel coordination compound, [Co(L)2(H2O)4], was synthesized from aqueous solutions of Co(NO3)2 and the ligand 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (HL, C5H6N2O2S2). In the monoclinic crystals (space group P21/c), the cobalt(II) ion is located about a centre of symmetry and is octahedrally coordinated by two L− anions in a monodentate fashion through carboxyl O atoms and by four water molecules. A relatively strong hydrogen bond between one of the water molecules and the non-coordinating carboxylate O atom consolidates the conformation. In the crystal, intermolecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the intermolecular interactions are from H...H contacts and 20.8% are from N...H/H...N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO. |
| format | Article |
| id | doaj-art-69ca88610b4b4307accb4cd5931e77de |
| institution | Kabale University |
| issn | 2056-9890 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj-art-69ca88610b4b4307accb4cd5931e77de2025-01-06T09:23:11ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902025-01-01811636810.1107/S2056989024011939wm5739Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II)Ekaterina Kinshakova0Batirbay Torambetov1Simranjeet Kaur2Jamshid Ashurov3Shakhnoza Kadirova4National University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanPhysical and Material Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411008, IndiaInstitute of Bioorganic Chemistry, Academy of Sciences of Uzbekistan, M. Ulugbek St, 83, Tashkent, 100125, UzbekistanNational University of Uzbekistan named after Mirzo Ulugbek, 4 University St, Tashkent, 100174, UzbekistanA novel coordination compound, [Co(L)2(H2O)4], was synthesized from aqueous solutions of Co(NO3)2 and the ligand 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid (HL, C5H6N2O2S2). In the monoclinic crystals (space group P21/c), the cobalt(II) ion is located about a centre of symmetry and is octahedrally coordinated by two L− anions in a monodentate fashion through carboxyl O atoms and by four water molecules. A relatively strong hydrogen bond between one of the water molecules and the non-coordinating carboxylate O atom consolidates the conformation. In the crystal, intermolecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the intermolecular interactions are from H...H contacts and 20.8% are from N...H/H...N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.https://journals.iucr.org/paper?S2056989024011939crystal structurecobalt(ii)1,3,4-thiadiazolehydrogen bondinghirshfeld surface analysisdft calculation |
| spellingShingle | Ekaterina Kinshakova Batirbay Torambetov Simranjeet Kaur Jamshid Ashurov Shakhnoza Kadirova Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II) Acta Crystallographica Section E: Crystallographic Communications crystal structure cobalt(ii) 1,3,4-thiadiazole hydrogen bonding hirshfeld surface analysis dft calculation |
| title | Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II) |
| title_full | Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II) |
| title_fullStr | Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II) |
| title_full_unstemmed | Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II) |
| title_short | Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κO}cobalt(II) |
| title_sort | synthesis crystal structure hirshfeld surface analysis and dft calculations of the coordination compound tetraaquabis 2 5 methyl 1 3 4 thiadiazol 2 yl sulfanyl acetato κo cobalt ii |
| topic | crystal structure cobalt(ii) 1,3,4-thiadiazole hydrogen bonding hirshfeld surface analysis dft calculation |
| url | https://journals.iucr.org/paper?S2056989024011939 |
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