[Ti{η5-1-(SiMe3)-3-(R)-C9H5}Cl2(OEt)] half-sandwich complexes: Synthesis, solid-state structure, hirshfeld surface analysis and theoretical studies

Deeb Taher, Sami Klaib, Marcus Korb, Khaleel I. Assaf, Gerd Rheinwald, Heinrich Lang

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Abstract

Indenyl-titanium trichloride complexes of type [Ti{η5-1-(SiMe3)-3-(R)-C9H5}Cl3] (R = SiMe3 (3a); R = tBu (3b)) were obtained by treatment of Li[1-(SiMe3)-3-(R)-C9H5] (R = SiMe3 (1a); R = tBu (1b)) with titanium tetrachloride (2) in a 1:1 molar ratio in the presence of isopropanol and SOCl2. Compounds [Ti{η5-1-(SiMe3)-3-(R)-C9H5}Cl2(OEt)] (R = SiMe3 (4a); R = tBu (4b)) are accessible by reacting 1a,b (R = SiMe3 (1a); R = tBu (1b)) with TiCl4 (2) in the presence of ethanol and SOCl2, or when 3a,b were treated with equimolar amounts of EtOH in refluxing benzene. Spectroscopic methods and single crystal X-ray diffraction analysis confirmed the piano-stool geometry of 3a and 4b in the solid state. Hirshfeld surface analysis using 2D fingerprint plots of 3a and 4b were conducted to elaborate non-covalent, intermolecular interactions existing in the solid state, which accounted for the strengthening of the crystal lattice. The molecular structures of the 3 and 4 were further investigated by quantum-chemical calculations. The geometries of the compounds were optimized at the B3LYP/6-31G(d)+LANL2DZ level of theory, and their related molecular parameters including frontier orbital energy gap and molecular electrostatic surface potential have also been calculated to better understand their properties.

Original languageEnglish
Article number138510
Number of pages10
JournalJournal of Molecular Structure
Volume1312
DOIs
Publication statusPublished - 15 Sept 2024

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