Novel derivatives of ansa-titanocenes procured from 6-phenylfulvene: a combined experimental and theoretical study |
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| Authors: | Shona Fox Matthias Tacke John F Gallagher |
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| Institution: | a Chemistry Department, Centre for Synthesis and Chemical Biology (CSCB), Conway Institute of Biomolecular and Biomedical Research, University College Dublin, Belfield, Dublin 4, Ireland
b School of Chemical Sciences, Dublin City University, Glasnevin, Dublin 9, Ireland |
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| Abstract: | The previously prepared trans-(1,2-diphenyl-1,2-dicyclopentadienyl)ethanediyl] titanium(IV) dichloride, 1,2-(Ph)2C2H2{η5-C5H4}2]Ti(Cl)2, was synthesised using an alternative procedure, from which its crystal structure was determined. Using this compound, a variety of other ansa-titanocene derivatives were synthesised by replacement of the chloride ligands with selected substituents. Thus RTi(X)(Y) systems where R=1,2-(Ph)2C2H2η5-C5H42; X=Y=CH3; X=CH3, Y=Cl; X=Y=NCS; X=Y=NCO; X=Y=OPh and (X/Y)=O have been synthesised and characterised. DFT calculations were performed on the complexes trans-(1,2-diphenyl-1,2-dicyclopentadienyl)-ethanediyl] titanium(IV) dichloride, bis-(6,6-diphenylfulvene)titanium and bis-(6,6-diphenylfulvene)iron. This demonstrated the role that the metal centre plays in their formation, generating either an ansa-metallocene, a ‘tucked in’ fulvene complex or a metallocene coordinating fulvene anions. |
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| Keywords: | Titanium ansa-Metallocenes X-ray crystal structure Density functional theory |
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