Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κOcobalt(II)
| Title | Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κOcobalt(II) |
| Publication Type | Journal Article |
| Year of Publication | 2025 |
| Authors | Kinshakova, E, Torambetov, B, Kaur, S, Ashurov, J, Kadirova, S |
| Journal | Acta Crystallographica Section E Crystallographic Communications |
| Volume | 81 |
| Pagination | 63–68 |
| Date Published | JAN |
| Type of Article | Article |
| Abstract | 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. |
| DOI | 10.1107/S2056989024011939 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 0.6 |
Divison category:
Physical and Materials Chemistry
Database:
Web of Science (WoS)
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