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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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Beckmann, Jens
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Publications (5/5 displayed)
- 20241,2,3,4‐Tetrafluorobiphenylene: A Prototype Janus‐Headed Scaffold for Ambipolar Materialscitations
- 2018Linear MgCp∗2 vs Bent CaCp∗2citations
- 2016Peri-substituted phosphorus-tellurium systems – an experimental and theoretical investigation of the P∙∙∙Te through-space interactioncitations
- 2015Peri-substituted phosphorus-tellurium systems – an experimental and theoretical investigation of the P∙∙∙Te through-space interactioncitations
- 2015Peri-substituted phosphorus-tellurium systems – an experimental and theoretical investigation of the P∙∙∙Te through-space interactioncitations
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article
Linear MgCp∗2 vs Bent CaCp∗2
Abstract
<p>In the family of metallocenes, MgCp∗<sub>2</sub> (Cp∗ = pentamethylcyclopentadienyl) exhibits a regular linear sandwich structure, whereas CaCp∗<sub>2</sub> is bent in both the gas phase and solid state. Bending is typically observed for metal ions which possess a lone pair. Here, we investigate which electronic differences cause the bending in complexes lacking lone pairs at the metal atoms. The bent gas-phase geometry of CaCp∗<sub>2</sub> suggests that the bending must have an intramolecular origin. Geometry optimizations with and without dispersion effects/d-type polarization functions on MCp<sub>2</sub> and MCp∗<sub>2</sub> gas-phase complexes (M = Ca, Mg) establish that attractive methyl⋯methyl London dispersion interactions play a decisive role in the bending in CaCp∗<sub>2</sub>. A sufficient polarizability of the metal to produce a shallow bending potential energy curve is a prerequisite but is not the reason for the bending. Concomitant ligand-induced charge concentrations and localizations at the metal atoms are studied in further detail, for which real-space bonding and orbital-based descriptors are used. Low-temperature crystal structures of MgCp∗<sub>2</sub> and CaCp∗<sub>2</sub> were determined which facilitated the identification and characterization of intermolecular pseudo-pregostic interactions, C-H⋯Ca, in the CaCp∗<sub>2</sub> crystal structure.</p>