The conformation of allyldicyclopentadienyltitanium (III) complexes

Abstract

Abstract The structure and conformation of allyldicyclopentadienyltitanium(III), (C 5 H 5 ) 2 TiC 3 H 5 , and of some homologues substituted in the allyl ligand (mainly by methyl groups) have been investigated. Chemical arguments and infrared spectroscopy indicate that the allylic ligands are π‐bonded to the metal and that substituents at carbon atoms 1 and 3 of the allyl group preferably occupy the syn ‐position. These conclusions are confirmed by an X‐ray diffraction study of the 1,2‐dimethylallyl complex. The carbon atoms 1, 2, 3 of the allyl group have distances of 2.34, 2.43 and 2.35 Å from the metal; the plane of the allyl group makes an angle of 56° with the line connecting the centre of this group with the metal. The methyl substituents are tilted (by 0.16 and 0.17 Å) out of the plane of the allyl group towards the metal.