International Science Community Association Research Journal of Chemical Sciences 2231-606X 14 3 2024 10 18 DFT Assisted Design, Generation and Spectroscopic Characterization of Hybrid Dicyclopentadienyltitanium (IV) Formulations 25 32 EN George Mulongo 1 Department of Chemistry, Faculty of Science, Gulu University, Gulu, Uganda Ananias Bagumire 2 National Food Safety Foundation (NFSF), the Affiliated Institution of the Food Safety Associates Limited, Kampala, Uganda Alfonse Opio 3 Department of Biology, Faculty of Science, Gulu University, Gulu, Uganda Benard Abola 4 Department of Mathematics, Faculty of Science, Gulu University, Gulu, Uganda Hoyamo Genet 1 The Department of Biotechnology, College of Natural and Computational Sciences, Hawassa University, Hawassa, Ethiopia Adane Legesse 2 The Department of Chemistry, College of Natural and Computational Sciences, Hawassa University, Hawassa, Ethiopia Demirew Zerihun 3 The College of Agriculture, Hawassa University, Hawassa, Ethiopia Dananto Mihret 4 The Department of Water Resource Engineering and Management, Graduate School of Water resource and Irrigation Engineering, Hawassa University, Hawassa, Ethiopia Kumar Ankur M. 1 Department of Chemistry, University of Rajasthan, Jaipur-302004, India Budania Suchitra 2 Department of Chemistry, University of Rajasthan, Jaipur-302004, India Jain Asha 3 Department of Chemistry, University of Rajasthan, Jaipur-302004, India > Research Paper 2024 7 8 2024 10 18 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. Copyright@ International Science Community Association