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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Kia, Reza
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Publications (3/3 displayed)
- 2019New rhenium-tricarbonyl complexes bearing halogen-substituted bidentate ligands: Structural, computational and Hirshfeld surfaces studiescitations
- 2018Synthesis, X-ray crystallography, thermogravimetric analysis and spectroscopic characterization of isostructural one-dimensional coordination polymers as sorbents for some anionscitations
- 2017A mechanistic study on unexpected and solvent-based pH-tuneable role of benzylic pendant side-arm on N2O2-donor naphthodiaza-crown macrocyclic ligand as a sensitive fluorogenic chemosensor for Al3+ in aqueous solutioncitations
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article
New rhenium-tricarbonyl complexes bearing halogen-substituted bidentate ligands: Structural, computational and Hirshfeld surfaces studies
Abstract
<p>A series of ten rhenium tricarbonyl complexes (C1-C10), bearing halogen-substituted bidentate N,N-donor ligands with halogens or trifluoromethyl groups (X = -F, -Cl, -Br, and -CF<sub>3</sub>) in different positions on the aromatic rings were synthesized and characterized by FT-IR and<sup>1</sup>H-NMR spectroscopy and their solid-state structures were determined by single crystal X-ray diffraction. The resultant complexes Re(CO)<sub>3</sub>(N,N)X display an octahedral coordination geometry around the central Re atom, and in all the complexes the Re(CO)<sub>3</sub> unit adopts a fac geometry. The metal-bound halogen atoms along with the halogen-substituted ligands were used to fine-tune the electron density of the halogen σ-hole on the coordinated halide that is involved in halogen-halogen and other intermolecular interactions. This series of compounds was used to explore the range of possible intermolecular interactions involving rhenium coordinated halides. These supramolecular interactions include: (i) halogen bonding through the metal-bound halogen with the carbon-bound halogen (Re-X⋯X-C), (ii) halogen bonding through the carbon-bound halogen with another carbon-bound halogen (C-X⋯X-C), (iii) dipolar interactions through carbonyl-carbonyl (CO⋯CO), (iv) C-H⋯X hydrogen bonding interactions, (v) C-H⋯O hydrogen bonding interactions, (vi) halogen (X)⋯heteroatom (N, O) interactions and (vii) metal-bond carbonyl lone pair with aromatic π-ring interaction, Re-CO(lone pair)⋯π(aromatic ring). In each case the molecular electrostatic potential and non-covalent interaction index were calculated. Crystal packing analyses using Hirshfeld surface calculation confirmed that metal-bound halogen is more effective than carbon-bound halogen in the formation of intermolecular interactions. Complexes C8 and C10 featured interesting intramolecular Re-CO(lone pair)⋯π interactions, the presence of which were confirmed by molecular orbital and non-covalent interaction index (NCI) calculations.</p>