X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker
The two dinuclear Cd(II) complexes [Cd(BPMST)(SCN)]<sub>2</sub> (<b>1</b>) and [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub> (<b>2</b>) of a <i>s</i>-triazine/pyrazolo ligand (<b>BPMST</b>) were synthesized. The preparati...
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MDPI AG
2023-08-01
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| author | Saied M. Soliman Hessa H. Al-Rasheed Sarah A. AL-khamis Matti Haukka Ayman El-Faham |
| author_facet | Saied M. Soliman Hessa H. Al-Rasheed Sarah A. AL-khamis Matti Haukka Ayman El-Faham |
| author_sort | Saied M. Soliman |
| collection | DOAJ |
| description | The two dinuclear Cd(II) complexes [Cd(BPMST)(SCN)]<sub>2</sub> (<b>1</b>) and [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub> (<b>2</b>) of a <i>s</i>-triazine/pyrazolo ligand (<b>BPMST</b>) were synthesized. The preparation of both complexes was performed in a water–ethanol solvent mixture and involved the mixing of the functional ligand <b>BPMST</b> with CdCl<sub>2</sub> in the presence of thiocyanate or azide as linkers, respectively. The dinuclear formula of both complexes and the involvement of the pesudohalide as a linker between the Cd(II) centers were approved by single crystal X-ray structures. The Cd(II) was hexa-coordinated and the CdN<sub>5</sub>S (<b>1</b>) and CdN<sub>5</sub>Cl (<b>2</b>) coordination environments had distorted octahedral geometry. In the [Cd(BPMST)(SCN)]<sub>2</sub> and [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub>, the <b>BPMST</b> acted as a pincer tridentate N-chelate. In the case of <b>1</b>, the SCN¯ acted as a <i>μ(1,3)</i> bridging ligand between the Cd(II) centers, while the N<sub>3</sub>¯ had a <i>μ(1,1)</i> bridging mode in <b>2</b>. As a result, the Cd…Cd distance was significantly longer in <b>1</b> (5.8033(5) Å) than in <b>2</b> (3.796(2) Å). In both complexes, the Cd(II) had distorted octahedral coordination geometry. Hirshfeld surface analysis was performed to inspect the supramolecular aspects of the two Cd(II) complexes. The C…H, N…H and S…H contacts were important in the case of [Cd(BPMST)(SCN)]<sub>2</sub> (<b>1</b>). Their percentages were calculated to be 14.7, 17.0 and 13.4%, respectively. In the case of [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub> (<b>2</b>), the most significant contacts were the Cl…H, C…H and N…H contacts. Their contributions in the molecular packing were 16.5, 9.7 and 25.3%, respectively. The propensity of atom pairs of elements to form contacts in the crystal structure was analyzed using enrichment ratio (E<sub>XY</sub>). |
| first_indexed | 2024-03-11T00:00:51Z |
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| last_indexed | 2024-03-11T00:00:51Z |
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| spelling | doaj.art-0c71d7a9791d4eb69ffeb8e61732f0532023-11-19T00:44:44ZengMDPI AGCrystals2073-43522023-08-01138119810.3390/cryst13081198X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a LinkerSaied M. Soliman0Hessa H. Al-Rasheed1Sarah A. AL-khamis2Matti Haukka3Ayman El-Faham4Department of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, EgyptDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, FinlandDepartment of Chemistry, Faculty of Science, Alexandria University, P.O. Box 426, Ibrahimia, Alexandria 21321, EgyptThe two dinuclear Cd(II) complexes [Cd(BPMST)(SCN)]<sub>2</sub> (<b>1</b>) and [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub> (<b>2</b>) of a <i>s</i>-triazine/pyrazolo ligand (<b>BPMST</b>) were synthesized. The preparation of both complexes was performed in a water–ethanol solvent mixture and involved the mixing of the functional ligand <b>BPMST</b> with CdCl<sub>2</sub> in the presence of thiocyanate or azide as linkers, respectively. The dinuclear formula of both complexes and the involvement of the pesudohalide as a linker between the Cd(II) centers were approved by single crystal X-ray structures. The Cd(II) was hexa-coordinated and the CdN<sub>5</sub>S (<b>1</b>) and CdN<sub>5</sub>Cl (<b>2</b>) coordination environments had distorted octahedral geometry. In the [Cd(BPMST)(SCN)]<sub>2</sub> and [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub>, the <b>BPMST</b> acted as a pincer tridentate N-chelate. In the case of <b>1</b>, the SCN¯ acted as a <i>μ(1,3)</i> bridging ligand between the Cd(II) centers, while the N<sub>3</sub>¯ had a <i>μ(1,1)</i> bridging mode in <b>2</b>. As a result, the Cd…Cd distance was significantly longer in <b>1</b> (5.8033(5) Å) than in <b>2</b> (3.796(2) Å). In both complexes, the Cd(II) had distorted octahedral coordination geometry. Hirshfeld surface analysis was performed to inspect the supramolecular aspects of the two Cd(II) complexes. The C…H, N…H and S…H contacts were important in the case of [Cd(BPMST)(SCN)]<sub>2</sub> (<b>1</b>). Their percentages were calculated to be 14.7, 17.0 and 13.4%, respectively. In the case of [Cd(BPMST)(N<sub>3</sub>)Cl]<sub>2</sub> (<b>2</b>), the most significant contacts were the Cl…H, C…H and N…H contacts. Their contributions in the molecular packing were 16.5, 9.7 and 25.3%, respectively. The propensity of atom pairs of elements to form contacts in the crystal structure was analyzed using enrichment ratio (E<sub>XY</sub>).https://www.mdpi.com/2073-4352/13/8/1198cadmium<i>s</i>-triazineX-ray structuresupramolecularHirshfeldd<sub>norm</sub> |
| spellingShingle | Saied M. Soliman Hessa H. Al-Rasheed Sarah A. AL-khamis Matti Haukka Ayman El-Faham X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker Crystals cadmium <i>s</i>-triazine X-ray structure supramolecular Hirshfeld d<sub>norm</sub> |
| title | X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker |
| title_full | X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker |
| title_fullStr | X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker |
| title_full_unstemmed | X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker |
| title_short | X-ray Structures and Hirshfeld Studies of Two Dinuclear Cd(II) Complexes with a <i>s</i>-Triazine/Pyrazolo Ligand and Pesudohalides as a Linker |
| title_sort | x ray structures and hirshfeld studies of two dinuclear cd ii complexes with a i s i triazine pyrazolo ligand and pesudohalides as a linker |
| topic | cadmium <i>s</i>-triazine X-ray structure supramolecular Hirshfeld d<sub>norm</sub> |
| url | https://www.mdpi.com/2073-4352/13/8/1198 |
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