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DFT Assisted Design, Generation and Spectroscopic Characterization of Hybrid Dicyclopentadienyltitanium (IV) Formulations

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Author Affiliations

  • 1Department of Chemistry, University of Rajasthan, Jaipur-302004, India
  • 2Department of Chemistry, University of Rajasthan, Jaipur-302004, India
  • 3Department of Chemistry, University of Rajasthan, Jaipur-302004, India

Res.J.chem.sci., Volume 14, Issue (3), Pages 25-32, October,18 (2024)

Abstract

New hybrid dicyclopentadienyltitanium(IV) complexes having the formulas Cp2TiL1L’ and Cp2TiL2L’were generated by the reactions of titanocene(IV) dichloride with sterically hindered pyrazolones [LH, where R= -CH2CH3(L1H), p-ClC6H4-(L2H)] and phenoxyacetic acid (L’H, C6H5OCH2-COOH) in the presence of triethylamine in a 1:1:1:2 molar ratio in refluxing dry THF. The structural characteristics of newly synthesized hybrid titanocene(IV)complexes were determined using analytical methods, mass spectrometry, and spectroscopic (IR, 1H and 13C NMR) techniques. On the basis of obtained evidences a hexa coordinated geometry around the titanium centre has been suggested for newly generated hybrid dicyclopentadienyltitanium(IV) complexes. DFT calculations were performed to study the electronic properties and optimized geometries of the newly prepared hybrid dicyclopentadienyltitanium(IV) formulations.

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